4-methyl-6-(methylsulfanyl)-2-(thiophen-2-yl)pyrimidine-5-carboxylic acid

• ChemBase编号: 254008
• 分子式: C11H10N2O2S2
• 平均质量: 266.3393
• 单一同位素质量: 266.01836957
• SMILES: n1c(c(c(nc1c1sccc1)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)c1cccs1
• InChI: InChI=1S/C11H10N2O2S2/c1-6-8(11(14)15)10(16-2)13-9(12-6)7-4-3-5-17-7/h3-5H,1-2H3,(H,14,15)
• InChIKey: FDCAWGPFJRTRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(methylsulfanyl)-2-(thiophen-2-yl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-6-(methylsulfanyl)-2-(thiophen-2-yl)pyrimidine-5-carboxylic acid
• 别名: 4-methyl-6-(methylthio)-2-thien-2-ylpyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09046678
• PubChem SID: 164309918
• PubChem CID: 16774301

理论计算性质

• Acid pKa: 3.5845716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1794143
• LogD (pH = 7.4): -0.2947208
• Log P: 3.0944848
• 摩尔折射率: 79.9434 cm^3
• 极化性: 26.523323 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.597

产品相关信息

• 纯度: 95%