5-(4-methylpyrimidin-2-yl)thiophene-2-carboxylic acid

• ChemBase编号: 367726
• 分子式: C10H8N2O2S
• 平均质量: 220.24772
• 单一同位素质量: 220.03064851
• SMILES: s1c(c2nc(ccn2)C)ccc1C(=O)O
• Canonical SMILES: Cc1ccnc(n1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C10H8N2O2S/c1-6-4-5-11-9(12-6)7-2-3-8(15-7)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: OAKLFLMPMDWPMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.309626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.197285
• LogD (pH = 7.4): -1.4886882
• Log P: 1.9841205
• 摩尔折射率: 66.6551 cm^3
• 极化性: 21.638542 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.56
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2