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

• ChemBase编号: 253245
• 分子式: C10H12N2O2S
• 平均质量: 224.27948
• 单一同位素质量: 224.06194863
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)C1CC1
• InChI: InChI=1S/C10H12N2O2S/c1-5-7(10(13)14)9(15-2)12-8(11-5)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: ORRAMJLEFDQGPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09040402
• PubChem SID: 164309155
• PubChem CID: 16227714

理论计算性质

• Acid pKa: 3.6774864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42721453
• LogD (pH = 7.4): -1.0560495
• Log P: 2.1261823
• 摩尔折射率: 59.666 cm^3
• 极化性: 22.301592 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): 1.545

产品相关信息

• 纯度: 95%