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

• ChemBase编号: 124858
• 分子式: C14H9N3O3S
• 平均质量: 299.30456
• 单一同位素质量: 299.03646216
• SMILES: n1c(=O)c2c([nH]c1S)nc(cc2c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c2ccccc2)c2c(n1)[nH]c(nc2=O)S
• InChI: InChI=1S/C14H9N3O3S/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: WLYPVDRAAIOTMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219211
• PubChem CID: 50877113

理论计算性质

• Acid pKa: 1.2606184
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9072093
• LogD (pH = 7.4): -0.5894652
• Log P: 3.3454065
• 摩尔折射率: 80.4018 cm^3
• 极化性: 30.669834 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true