2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenoxy}acetic acid

• ChemBase编号: 434320
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(nc(c(c(n1)C)C)c1ccc(OCC(=O)O)cc1)N(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C16H19N3O3/c1-10-11(2)17-16(19(3)4)18-15(10)12-5-7-13(8-6-12)22-9-14(20)21/h5-8H,9H2,1-4H3,(H,20,21)
• InChIKey: SPWAOLSOHIWZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenoxy}acetic acid
• IUPAC传统名: 4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenoxyacetic acid
• 别名: {4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2119098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6058171
• LogD (pH = 7.4): -0.59442985
• Log P: 1.5038515
• 摩尔折射率: 84.0416 cm^3
• 极化性: 32.700874 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.5
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5