3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid

• ChemBase编号: 518111
• 分子式: C18H14N2O3
• 平均质量: 306.31536
• 单一同位素质量: 306.10044232
• SMILES: c1(nc(cc(n1)C)c1cc(C(=O)O)ccc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H14N2O3/c1-11-9-15(12-5-4-6-13(10-12)18(22)23)20-17(19-11)14-7-2-3-8-16(14)21/h2-10,21H,1H3,(H,22,23)
• InChIKey: BUHCTAXJRIINDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid
• IUPAC传统名: 3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid
• 别名: 3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9636571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.375914
• LogD (pH = 7.4): 0.37896654
• Log P: 3.8219736
• 摩尔折射率: 96.7262 cm^3
• 极化性: 34.469723 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.66
• LOG S: -4.83
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 3