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

• ChemBase编号: 656404
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H19ClN4O2/c1-11-16(19(26)22-12(2)17(11)21)20(27)25-9-8-14-15(10-25)24-18(23-14)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VPYGAIMDSLGBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-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: 5-chloro-4,6-dimethyl-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyridin-2-one
• 别名: 5-chloro-4,6-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: 9.668221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4063317
• LogD (pH = 7.4): 1.6359047
• Log P: 1.6419783
• 摩尔折射率: 115.9968 cm^3
• 极化性: 39.975758 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: 1.45
• LOG S: -3.23
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2