2-(2-chlorophenyl)-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 440624
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1nc(c[nH]1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN6O/c1-11-8-21-16(24-11)10-23-19(27)12-7-15-18(22-9-12)26(2)17(25-15)13-5-3-4-6-14(13)20/h3-9H,10H2,1-2H3,(H,21,24)(H,23,27)
• InChIKey: XMTJMWUTAVJZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.837658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5143452
• LogD (pH = 7.4): 2.1271882
• Log P: 2.1466408
• 摩尔折射率: 113.0283 cm^3
• 极化性: 39.85181 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.28
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4