2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]benzoic acid

• ChemBase编号: 433028
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(nc(c2c(C(=O)O)cccc2)cc(n1)CC)N(C)C
• Canonical SMILES: CCc1nc(nc(c1)c1ccccc1C(=O)O)N(C)C
• InChI: InChI=1S/C15H17N3O2/c1-4-10-9-13(17-15(16-10)18(2)3)11-7-5-6-8-12(11)14(19)20/h5-9H,4H2,1-3H3,(H,19,20)
• InChIKey: SSESRKAYPKFHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]benzoic acid
• 别名: 2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8846848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2582132
• LogD (pH = 7.4): -0.040464282
• Log P: 2.2343943
• 摩尔折射率: 78.3357 cm^3
• 极化性: 30.242704 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.73
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4