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

• ChemBase编号: 632930
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCN(C)C)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CCN(C)C
• InChI: InChI=1S/C20H24ClN5O/c1-5-26(11-10-24(2)3)20(27)14-12-17-19(22-13-14)25(4)18(23-17)15-8-6-7-9-16(15)21/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: OJTSFGGFTNDJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-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): 0.08085717
• LogD (pH = 7.4): 1.8362949
• Log P: 2.9352295
• 摩尔折射率: 119.2068 cm^3
• 极化性: 42.407097 Å^3
• 极化表面积: 54.26 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: 2.28
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6