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

• ChemBase编号: 283785
• 分子式: C11H11N3O3S
• 平均质量: 265.28834
• 单一同位素质量: 265.05211223
• SMILES: n1c(n(c2c(c1=O)c(C(=O)O)cc(n2)C)CC)S
• Canonical SMILES: CCn1c(S)nc(=O)c2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C11H11N3O3S/c1-3-14-8-7(9(15)13-11(14)18)6(10(16)17)4-5(2)12-8/h4H,3H2,1-2H3,(H,16,17)(H,13,15,18)
• InChIKey: WEJLGCQLJPCLLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08559036
• PubChem SID: 180669316
• PubChem CID: 19576745

理论计算性质

• Acid pKa: 5.1005297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5596098
• LogD (pH = 7.4): -1.9269918
• Log P: 1.1721083
• 摩尔折射率: 69.2125 cm^3
• 极化性: 25.251814 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.496

产品相关信息

• 纯度: 95%