3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 332521
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H18N4O2/c1-9(2)11-4-3-10(14(20)18-11)15(21)19-6-5-12-13(7-19)17-8-16-12/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)(H,18,20)
• InChIKey: OYMIQSDEHCCNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-isopropyl-1H-pyridin-2-one
• 别名: 6-isopropyl-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.685968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7784349
• LogD (pH = 7.4): -0.2641126
• Log P: -0.24725442
• 摩尔折射率: 80.8926 cm^3
• 极化性: 29.735094 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.17
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2