2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylic acid

• ChemBase编号: 306620
• 分子式: C10H14N2O2
• 平均质量: 194.23036
• 单一同位素质量: 194.1055277
• SMILES: n1c(C(=O)O)cc(nc1C)CC(C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)O)C
• InChI: InChI=1S/C10H14N2O2/c1-6(2)4-8-5-9(10(13)14)12-7(3)11-8/h5-6H,4H2,1-3H3,(H,13,14)
• InChIKey: KCOSXTXXBKXBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• IUPAC传统名: 2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• 别名: 6-isobutyl-2-methylpyrimidine-4-carboxylic acid

登记号

• MDL号: MFCD09971154

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11804255
• LogD (pH = 7.4): -1.3167832
• Log P: 2.0918064
• 摩尔折射率: 52.5989 cm^3
• 极化性: 19.952045 Å^3
• 极化表面积: 63.08 Å^2