2-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}acetic acid

• ChemBase编号: 534099
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(c(cnc1c1ccc(CC(=O)O)cc1)C)N(C)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H17N3O2/c1-10-9-16-14(17-15(10)18(2)3)12-6-4-11(5-7-12)8-13(19)20/h4-7,9H,8H2,1-3H3,(H,19,20)
• InChIKey: QARILRVKIUYVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}acetic acid
• IUPAC传统名: {4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}acetic acid
• 别名: {4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8223367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5778087
• LogD (pH = 7.4): 0.14044407
• Log P: 1.7957722
• 摩尔折射率: 89.2243 cm^3
• 极化性: 29.582449 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: 2.17
• LOG S: -2.64
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4