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

• ChemBase编号: 760814
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)NC1CCOCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NC1CCOCC1
• InChI: InChI=1S/C19H19ClN4O2/c1-24-17(14-4-2-3-5-15(14)20)23-16-10-12(11-21-18(16)24)19(25)22-13-6-8-26-9-7-13/h2-5,10-11,13H,6-9H2,1H3,(H,22,25)
• InChIKey: OVGUFENYJWBFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.512562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2972293
• LogD (pH = 7.4): 2.2972863
• Log P: 2.297287
• 摩尔折射率: 110.0179 cm^3
• 极化性: 39.009327 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3