5-(2,4-dimethoxypyrimidin-5-yl)thiophene-2-carboxylic acid

• ChemBase编号: 538845
• 分子式: C11H10N2O4S
• 平均质量: 266.2731
• 单一同位素质量: 266.03612781
• SMILES: n1c(c(c2sc(cc2)C(=O)O)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H10N2O4S/c1-16-9-6(5-12-11(13-9)17-2)7-3-4-8(18-7)10(14)15/h3-5H,1-2H3,(H,14,15)
• InChIKey: JVDFYOKSSRVALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3420587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.066490285
• LogD (pH = 7.4): -1.1978004
• Log P: 2.0283442
• 摩尔折射率: 64.9746 cm^3
• 极化性: 25.62504 Å^3
• 极化表面积: 81.54 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.25
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 4