2-({5,7-dimethyl-4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid

• ChemBase编号: 124667
• 分子式: C11H11N3O3S
• 平均质量: 265.28834
• 单一同位素质量: 265.05211223
• SMILES: n1c2c(c(=O)[nH]c1SCC(=O)O)c(cc(n2)C)C
• Canonical SMILES: OC(=O)CSc1[nH]c(=O)c2c(n1)nc(cc2C)C
• InChI: InChI=1S/C11H11N3O3S/c1-5-3-6(2)12-9-8(5)10(17)14-11(13-9)18-4-7(15)16/h3H,4H2,1-2H3,(H,15,16)(H,12,13,14,17)
• InChIKey: YMFVMLKBIKMKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,7-dimethyl-4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid
• IUPAC传统名: ({5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid
• 别名: 2-((5,7-dimethyl-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)thio)acetic acid

登记号

• PubChem SID: 162219020
• PubChem CID: 5395967

理论计算性质

• Acid pKa: 3.3564565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8107804
• LogD (pH = 7.4): -2.1003897
• Log P: 1.1741441
• 摩尔折射率: 69.3307 cm^3
• 极化性: 25.01698 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true