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

• ChemBase编号: 788541
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(n3nccc3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N7O/c1-2-25-17-16(24-19(25)20)10-14(12-21-17)18(27)22-11-13-4-6-15(7-5-13)26-9-3-8-23-26/h3-10,12H,2,11H2,1H3,(H2,20,24)(H,22,27)
• InChIKey: SGSCIHBHIUQGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6939976
• LogD (pH = 7.4): 1.7292398
• Log P: 1.7297096
• 摩尔折射率: 103.5326 cm^3
• 极化性: 39.169132 Å^3
• 极化表面积: 103.65 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: 2
• Log P: 1.19
• LOG S: -3.23
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5