2-amino-3-ethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 662830
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc(n[nH]1)c1cnccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H19N9O/c1-2-27-16-13(23-18(27)19)8-12(10-22-16)17(28)21-7-5-14-24-15(26-25-14)11-4-3-6-20-9-11/h3-4,6,8-10H,2,5,7H2,1H3,(H2,19,23)(H,21,28)(H,24,25,26)
• InChIKey: SDJHEMBDKRIAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 7.985473
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.750518
• LogD (pH = 7.4): 0.6967964
• Log P: 0.794502
• 摩尔折射率: 115.313 cm^3
• 极化性: 39.261635 Å^3
• 极化表面积: 140.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.36
• 极化表面积: 140.29 Å^2
• 可自由旋转的化学键: 6