3-chloro-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 708981
• 分子式: C19H15ClN4O3
• 平均质量: 382.8004
• 单一同位素质量: 382.08326804
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cc(c(=O)[nH]c1)Cl)CC2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C19H15ClN4O3/c20-14-8-12(9-21-18(14)26)19(27)24-7-6-13-15(10-24)22-16(23-17(13)25)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,21,26)(H,22,23,25)
• InChIKey: CZKGVXLSLLFNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1H-pyridin-2-one
• 别名: 7-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.633436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6936737
• LogD (pH = 7.4): 0.67192835
• Log P: 0.6939588
• 摩尔折射率: 102.1986 cm^3
• 极化性: 37.602844 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.38
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 2