4-methyl-2-(phenylamino)pyrimidine-5-carboxylic acid

• ChemBase编号: 122759
• 分子式: C12H11N3O2
• 平均质量: 229.23464
• 单一同位素质量: 229.08512661
• SMILES: c1(c(nc(nc1)Nc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)Nc1ccccc1
• InChI: InChI=1S/C12H11N3O2/c1-8-10(11(16)17)7-13-12(14-8)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)(H,13,14,15)
• InChIKey: QFUZUVPKPJDREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(phenylamino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(phenylamino)pyrimidine-5-carboxylic acid
• 别名: 4-methyl-2-(phenylamino)pyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162217112
• PubChem CID: 16653153

理论计算性质

• Acid pKa: 3.73435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17775942
• LogD (pH = 7.4): -1.3398737
• Log P: 1.9574003
• 摩尔折射率: 63.0022 cm^3
• 极化性: 23.38113 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true