2,4-dioxo-5-phenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase编号: 124857
• 分子式: C14H9N3O4
• 平均质量: 283.23896
• 单一同位素质量: 283.05930578
• SMILES: c12c([nH]c(=O)[nH]c1=O)nc(cc2c1ccccc1)C(=O)O
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)nc(cc2c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H9N3O4/c18-12-10-8(7-4-2-1-3-5-7)6-9(13(19)20)15-11(10)16-14(21)17-12/h1-6H,(H,19,20)(H2,15,16,17,18,21)
• InChIKey: AUNFNVJOJNRUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dioxo-5-phenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC传统名: 2,4-dioxo-5-phenyl-1H,3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• 别名: 2,4-dioxo-5-phenyl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid

登记号

• PubChem SID: 162219210
• PubChem CID: 50877115

理论计算性质

• Acid pKa: 0.47018567
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43076518
• LogD (pH = 7.4): -0.9288805
• Log P: 2.4643912
• 摩尔折射率: 73.9531 cm^3
• 极化性: 27.900953 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true