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

• ChemBase编号: 393417
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(c(cnc1c1ccc(OCC(=O)O)cc1)C)N(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H17N3O3/c1-10-8-16-14(17-15(10)18(2)3)11-4-6-12(7-5-11)21-9-13(19)20/h4-8H,9H2,1-3H3,(H,19,20)
• InChIKey: JBLKEBNKXBPERO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.211508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84786594
• LogD (pH = 7.4): -0.35103258
• Log P: 1.1618769
• 摩尔折射率: 90.4645 cm^3
• 极化性: 30.270144 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: 2.26
• LOG S: -2.83
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5