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

• ChemBase编号: 459157
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC(C)C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(CN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C)C
• InChI: InChI=1S/C19H21ClN4O/c1-12(2)11-23(3)19(25)13-9-16-18(21-10-13)24(4)17(22-16)14-7-5-6-8-15(14)20/h5-10,12H,11H2,1-4H3
• InChIKey: DCGFLSFCLARMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(2-methylpropyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(2-methylpropyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-isobutyl-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): 3.8040226
• LogD (pH = 7.4): 3.8040795
• Log P: 3.8040802
• 摩尔折射率: 110.1833 cm^3
• 极化性: 39.03821 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4