2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid

• ChemBase编号: 123591
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: c1(c(nc(nc1)c1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-8-11(13(16)17)7-14-12(15-8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,16,17)
• InChIKey: LQSJKZGFNLJQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
• IUPAC传统名: 2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
• 别名: 2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162217944
• PubChem CID: 30031621

理论计算性质

• Acid pKa: 3.6708953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13617618
• LogD (pH = 7.4): -1.3833083
• Log P: 1.9748089
• 摩尔折射率: 76.4443 cm^3
• 极化性: 25.431143 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true