2-tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase编号: 238353
• 分子式: C11H16N2O2S
• 平均质量: 240.32194
• 单一同位素质量: 240.09324876
• SMILES: n1c(c(c(nc1C(C)(C)C)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2S/c1-6-7(9(14)15)8(16-5)13-10(12-6)11(2,3)4/h1-5H3,(H,14,15)
• InChIKey: YHHWYPQKCGFSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 2-tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• 别名: 2-tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD10496704
• PubChem SID: 164294263
• PubChem CID: 17492645

理论计算性质

• Acid pKa: 3.6630104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4872701
• LogD (pH = 7.4): 0.004105727
• Log P: 3.2041717
• 摩尔折射率: 65.9692 cm^3
• 极化性: 24.850166 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): 2.428

产品相关信息

• 纯度: 95%