2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]benzoic acid

• ChemBase编号: 324686
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H15N3O2/c1-11-7-8-13(12(2)20-11)16-9-10-19-17(21-16)14-5-3-4-6-15(14)18(22)23/h3-10H,1-2H3,(H,22,23)
• InChIKey: DMGNZESMWXVMPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1390197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8483895
• LogD (pH = 7.4): -0.18956077
• Log P: 1.0172317
• 摩尔折射率: 97.1799 cm^3
• 极化性: 34.74489 Å^3
• 极化表面积: 75.97 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: 1
• Log P: 2.83
• LOG S: -3.84
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 3