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

• ChemBase编号: 671073
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCOC)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-22(8-9-25-3)18(24)12-10-15-17(20-11-12)23(2)16(21-15)13-6-4-5-7-14(13)19/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: WJLJFXYRVHWPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-(2-methoxyethyl)-N,3-dimethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-(2-methoxyethyl)-N,3-dimethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-(2-methoxyethyl)-N,3-dimethyl-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): 2.512744
• LogD (pH = 7.4): 2.5128007
• Log P: 2.5128016
• 摩尔折射率: 107.4826 cm^3
• 极化性: 37.894726 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5