2-[4-(5-ethyl-2-methylpyrimidin-4-yl)phenoxy]acetic acid

• ChemBase编号: 345060
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: n1c(c(cnc1C)CC)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: CCc1cnc(nc1c1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C15H16N2O3/c1-3-11-8-16-10(2)17-15(11)12-4-6-13(7-5-12)20-9-14(18)19/h4-8H,3,9H2,1-2H3,(H,18,19)
• InChIKey: YFFLQQJAHXQZBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.447534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6007538
• LogD (pH = 7.4): -0.6388767
• Log P: 2.3440826
• 摩尔折射率: 74.3009 cm^3
• 极化性: 29.720903 Å^3
• 极化表面积: 72.31 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: 1.87
• LOG S: -2.39
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5