ethyl 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 123536
• 分子式: C10H10N2O3S
• 平均质量: 238.263
• 单一同位素质量: 238.04121319
• SMILES: c12c(c(c(s1)C(=O)OCC)C)c(=O)[nH]cn2
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C10H10N2O3S/c1-3-15-10(14)7-5(2)6-8(13)11-4-12-9(6)16-7/h4H,3H2,1-2H3,(H,11,12,13)
• InChIKey: ZPNFLBDMBNUQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

登记号

• PubChem SID: 162217889
• PubChem CID: 731240

理论计算性质

• Acid pKa: 9.778102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6772809
• LogD (pH = 7.4): 1.6757207
• Log P: 1.6773255
• 摩尔折射率: 60.7643 cm^3
• 极化性: 21.847233 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true