3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]benzoic acid

• ChemBase编号: 598370
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(nc(c(c(n1)C)C)c1cc(C(=O)O)ccc1)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)c1cccc(c1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H17N3O2/c1-9-10(2)16-15(18(3)4)17-13(9)11-6-5-7-12(8-11)14(19)20/h5-8H,1-4H3,(H,19,20)
• InChIKey: WYIJDOMLNCEFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]benzoic acid
• IUPAC传统名: 3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]benzoic acid
• 别名: 3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7152243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.598325
• LogD (pH = 7.4): -0.009222923
• Log P: 2.400465
• 摩尔折射率: 78.75 cm^3
• 极化性: 30.158699 Å^3
• 极化表面积: 66.32 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: 3.76
• LOG S: -4.39
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3