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

• ChemBase编号: 620936
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16N4O2/c1-8-5-9(2)17-13(19)12(8)14(20)18-4-3-10-11(6-18)16-7-15-10/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: XELJXDYDAZNVGM-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}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 4,6-dimethyl-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: 11.017309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4225675
• LogD (pH = 7.4): -0.9081403
• Log P: -0.89138836
• 摩尔折射率: 76.179 cm^3
• 极化性: 27.900377 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.84
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1