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

• ChemBase编号: 735664
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-12-15(13(2)26)10-16(20(27)22-12)21(28)25-9-8-17-18(11-25)24-19(23-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: LNEZYDNUYLHLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-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: 10.176798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41907144
• LogD (pH = 7.4): 0.6500524
• Log P: 0.6547
• 摩尔折射率: 116.5489 cm^3
• 极化性: 40.054024 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.2
• LOG S: -3.42
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3