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

• ChemBase编号: 518559
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)N(C1CC1)Cc1cc3c([nH]cc3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H22N6O/c1-2-26-19-18(25-21(26)22)10-15(11-24-19)20(28)27(16-4-5-16)12-13-3-6-17-14(9-13)7-8-23-17/h3,6-11,16,23H,2,4-5,12H2,1H3,(H2,22,25)
• InChIKey: SKZIEGAPNAJDOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3963006
• LogD (pH = 7.4): 2.4314256
• Log P: 2.4318938
• 摩尔折射率: 108.3653 cm^3
• 极化性: 42.09678 Å^3
• 极化表面积: 92.83 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: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -4.91
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 5