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

• ChemBase编号: 839438
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc3c([nH]1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N7O/c1-2-25-16-14(24-18(25)19)9-11(10-21-16)17(26)20-8-7-15-22-12-5-3-4-6-13(12)23-15/h3-6,9-10H,2,7-8H2,1H3,(H2,19,24)(H,20,26)(H,22,23)
• InChIKey: HUGAMPFGCZOULL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804606
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97796047
• LogD (pH = 7.4): 1.2360135
• Log P: 1.2403286
• 摩尔折射率: 98.1078 cm^3
• 极化性: 38.25217 Å^3
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -4.17
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5