3-[4-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]propanoic acid

• ChemBase编号: 458349
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: n1c(c(cnc1C)CC)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: CCc1cnc(nc1c1ccc(cc1)CCC(=O)O)C
• InChI: InChI=1S/C16H18N2O2/c1-3-13-10-17-11(2)18-16(13)14-7-4-12(5-8-14)6-9-15(19)20/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,20)
• InChIKey: QJVSVCYQUJFQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]propanoic acid
• IUPAC传统名: 3-[4-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]propanoic acid
• 别名: 3-[4-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1216574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.108782
• LogD (pH = 7.4): 0.4254656
• Log P: 3.2630057
• 摩尔折射率: 77.6617 cm^3
• 极化性: 30.89726 Å^3
• 极化表面积: 63.08 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.89
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 5