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

• ChemBase编号: 231416
• 分子式: C13H15ClN2O3S
• 平均质量: 314.7878
• 单一同位素质量: 314.04919103
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CCCCl
• Canonical SMILES: ClCCCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)OCC
• InChI: InChI=1S/C13H15ClN2O3S/c1-3-19-13(18)10-7(2)9-11(17)15-8(5-4-6-14)16-12(9)20-10/h3-6H2,1-2H3,(H,15,16,17)
• InChIKey: DZHGZWJIYVZLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-chloropropyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 2-(3-chloropropyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: 2-(3-Chloro-propyl)-5-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03968042
• PubChem SID: 164287326
• PubChem CID: 3788228

理论计算性质

• Log P: 2.789042
• 摩尔折射率: 79.4624 cm^3
• 极化性: 29.210646 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.475419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7889407
• LogD (pH = 7.4): 2.7858381

分子性质

理化性质

• 熔点: 145 - 147°C
• 疏水性(logP): 2.453

产品相关信息

• 纯度: 95%