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

• ChemBase编号: 754393
• 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)NCCCN(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C19H22ClN5O/c1-24(2)10-6-9-21-19(26)13-11-16-18(22-12-13)25(3)17(23-16)14-7-4-5-8-15(14)20/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,21,26)
• InChIKey: JMUMCUIHVGNYHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9092023
• LogD (pH = 7.4): 0.52205855
• Log P: 2.4147053
• 摩尔折射率: 114.4269 cm^3
• 极化性: 40.565235 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.78
• LOG S: -4.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6