4-(5-ethyl-2-methylpyrimidin-4-yl)benzoic acid

• ChemBase编号: 605543
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: n1c(c(cnc1C)CC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCc1cnc(nc1c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C14H14N2O2/c1-3-10-8-15-9(2)16-13(10)11-4-6-12(7-5-11)14(17)18/h4-8H,3H2,1-2H3,(H,17,18)
• InChIKey: PRAQYOQCPWYPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)benzoic acid
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)benzoic acid
• 别名: 4-(5-ethyl-2-methylpyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9558313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.510009
• LogD (pH = 7.4): -0.13608088
• Log P: 2.8549163
• 摩尔折射率: 69.0093 cm^3
• 极化性: 27.18435 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.21
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3