2,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 123049
• 分子式: C10H10N2O3S
• 平均质量: 238.263
• 单一同位素质量: 238.04121319
• SMILES: c12c(nc(n(c1=O)C)C)sc(c2C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C10H10N2O3S/c1-4-6-8(16-7(4)10(14)15)11-5(2)12(3)9(6)13/h1-3H3,(H,14,15)
• InChIKey: YQHDBNOFPHRZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 2,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• PubChem SID: 162217402
• PubChem CID: 3245705

理论计算性质

• Acid pKa: 3.1676817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0788708
• LogD (pH = 7.4): -2.2071185
• Log P: 1.0205635
• 摩尔折射率: 60.6338 cm^3
• 极化性: 21.612875 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true