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C17H19N3O6 Tîmîdîn, α -oxo- α -[(fenîlmetîl) amino]- (ACI)
Hejmara qeydê ya CAS
944268-75-1
| Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
| Giraniya molekulî | 361.35 | - |
| Density (Pêşbîn kirin) | 1,459±0,06 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr |
| pKa (Pêşbînî kirin) | 8,27±0,10 | Germahiya herî asîdî: 25 °C |
SMILES Canonical
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
SMILES Îzomerî
O=C1N([C@@H]2O[C@H](CO)[C@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(= O)N1
InChI
InChI= 1S/C17H19N3O6/c21-9-13-12(22)6-14(26-13)20-8-11(16(24)19-17 (20)25)15(23)18-7-10-4-2-1-3-5-10/h1-5,8,12-14,21-22H,6-7,9 H2,(H,18,23)(H,19,24,25)/t12-,13+,14+/m0/s1
InChI Key
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Navên din ên vê madeyê
α-Oxo-α-[(fenîlmethyl)amino]tîmîdîn (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 rêzika îdîakirî
Taybetmendiyên berdest
Biyolojîkî
Şîmyakî
Density
Lipinski
Structure Related
| Mal | Giranî | Rewş | Kanî |
| Faktora Bioconcentration | 1.0 | pH 1; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 2; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 3; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 4; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 5; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 6; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 7; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 8; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 9; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 10; Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Çavkaniya Rewşa Nirxa Taybetmendiyê |
| Koc 18,3 pH 1; Germ: 25 °C (1) ACD |
| Koc 18.3 pH 2; Germ: 25 °C (1) ACD |
| Koc 18,3 pH 3; Germ: 25 °C (1) ACD |
| Koc 18.3 pH 4; Germ: 25 °C (1) ACD |
| Koc 18,3 pH 5; Germ: 25 °C (1) ACD |
| Koc 18.1 pH 6; Germ: 25 °C (1) ACD |
| Koc 16.4 pH 7; Germ: 25 °C (1) ACD |
| Koc 8,56 pH 8; Germ: 25 °C (1) ACD |
| Koc 1,62 pH 9; Germ: 25 °C (1) ACD |
| Koc 1.0 pH 10; Germ: 25 °C (1) ACD |
| logD -0,21 pH 1; Germ: 25 °C (1) ACD |
| logD -0,21 pH 2; Germ: 25 °C (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| logD | -0.21 | pH 3; Germ: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Germ: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Germ: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Germ: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Germ: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Germ: 25 °C | (1) ACD |
| logD | -1.26 | pH 9; Germ: 25 °C | (1) ACD |
| logD | -1,95 | pH 10; Germ: 25 °C | (1) ACD |
| logP | -0,212±0,585 | Germ: 25 °C | (1) ACD |
| Mass Intrinsic Çareseriya | 0,13 g/L | Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,13 g/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,13 g/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,13 g/L | pH 3; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,13 g/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,13 g/L | pH 5; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,14 g/L | pH 6; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,15 g/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,29 g/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 1,5 g/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 7,2 g/L | pH 10; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,14 g/L | pH ava nebuffered 5,68; Germ: 25 °C | (1) ACD |
| Çareseriya Xweseriya Molar | 3,7 x 10-4 mol/L | Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,7 x 10-4 mol/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,7 x 10-4 mol/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,7 x 10-4 mol/L | pH 3; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,7 x 10-4 mol/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,7 x 10-4 mol/L | pH 5; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,8 x 10-4 mol/L | pH 6; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 4,2 x 10-4 mol/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 8,0 x 10-4 mol/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 4,2 x 10-3 mol/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 0.020 mol/L | pH 10; Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Çareseriya Molar | 3,8 x 10-4 mol/L | pH ava nebuffered 5,68; Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 361.35 | ||
| pKa | 8,27±0,10 | Germahiya herî asîdî: 25 °C | (1) ACD |
| pKa | -1,66±0,20 | Germahiya herî bingehîn: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Rewş | Kanî |
| Density | 1,459±0,06 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
| Volume Molar | 247,5±3,0 cm3/mol | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Rewş | Kanî |
| Bonds Bi Azadî Rotable | 7 | (1) ACD | |
| H Qebûrker | 9 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor / Qebûl Sum | 13 | (1) ACD | |
| logP | -0,212±0,585 | Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 361.35 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Çavkaniya Rewşa |
| Qada Rûyê Polar | 128 A2 | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Spectra heye
1 H NMR
13 C NMR
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