2-(2-chlorophenyl)-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 386427
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(n(c2c(n1)cc(C(=O)NC(CO)CO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCC(NC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CO
• InChI: InChI=1S/C17H17ClN4O3/c1-22-15(12-4-2-3-5-13(12)18)21-14-6-10(7-19-16(14)22)17(25)20-11(8-23)9-24/h2-7,11,23-24H,8-9H2,1H3,(H,20,25)
• InChIKey: RTWYLLVPUGPCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-(1,3-dihydroxypropan-2-yl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.267101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0156063
• LogD (pH = 7.4): 1.0156633
• Log P: 1.015664
• 摩尔折射率: 103.7972 cm^3
• 极化性: 36.626957 Å^3
• 极化表面积: 100.27 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: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -3.08
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5