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

• ChemBase编号: 590578
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-13-8-9-15(19(25)23(13)2)20(26)24-11-10-16-17(12-24)22-18(21-16)14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,21,22)
• InChIKey: ZUAXHZHGKFKYNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8780759
• LogD (pH = 7.4): 1.1096742
• Log P: 1.1136967
• 摩尔折射率: 111.8953 cm^3
• 极化性: 38.13489 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2