5-(2-methyl-5-propylpyrimidin-4-yl)thiophene-2-carboxylic acid

• ChemBase编号: 700990
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: c1(sc(cc1)C(=O)O)c1nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2S/c1-3-4-9-7-14-8(2)15-12(9)10-5-6-11(18-10)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: XLPPYIUHAIBJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-5-propylpyrimidin-4-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(2-methyl-5-propylpyrimidin-4-yl)thiophene-2-carboxylic acid
• 别名: 5-(2-methyl-5-propylpyrimidin-4-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3413653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1627669
• LogD (pH = 7.4): -0.14336854
• Log P: 3.123045
• 摩尔折射率: 70.2843 cm^3
• 极化性: 27.718782 Å^3
• 极化表面积: 63.08 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: 3.07
• LOG S: -3.74
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 4