2-(2-chlorophenyl)-N-ethyl-N-(2-methoxyethyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 754266
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCOC)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CC
• InChI: InChI=1S/C19H21ClN4O2/c1-4-24(9-10-26-3)19(25)13-11-16-18(21-12-13)23(2)17(22-16)14-7-5-6-8-15(14)20/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: OQRGFFARNZLNAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.869552
• LogD (pH = 7.4): 2.8696089
• Log P: 2.8696096
• 摩尔折射率: 112.2312 cm^3
• 极化性: 39.734116 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6