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

• ChemBase编号: 470693
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCN(C)C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C)C
• InChI: InChI=1S/C19H22ClN5O/c1-23(2)9-10-24(3)19(26)13-11-16-18(21-12-13)25(4)17(22-16)14-7-5-6-8-15(14)20/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: SUVAIOJRKAPHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N,3-dimethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-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): -0.27632812
• LogD (pH = 7.4): 1.4790397
• Log P: 2.5784216
• 摩尔折射率: 114.4582 cm^3
• 极化性: 40.565098 Å^3
• 极化表面积: 54.26 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: 1.75
• LOG S: -3.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5