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

• ChemBase编号: 656189
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN4O/c1-11(2)9-21-18(24)12-8-15-17(20-10-12)23(3)16(22-15)13-6-4-5-7-14(13)19/h4-8,10-11H,9H2,1-3H3,(H,21,24)
• InChIKey: PNBOHMVGFKWPDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5803463
• LogD (pH = 7.4): 3.5804033
• Log P: 3.580404
• 摩尔折射率: 105.2866 cm^3
• 极化性: 37.19644 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.16
• LOG S: -4.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4