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

• ChemBase编号: 526822
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O/c1-4-21(2)17(23)11-9-14-16(19-10-11)22(3)15(20-14)12-7-5-6-8-13(12)18/h5-10H,4H2,1-3H3
• InChIKey: SCMLRDDGZXTSSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9165273
• LogD (pH = 7.4): 2.9165843
• Log P: 2.916585
• 摩尔折射率: 101.1877 cm^3
• 极化性: 35.3549 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3