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

• ChemBase编号: 250071
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H20N2O5S/c1-5-26-19(23)16-10(2)15-17(22)20-14(21-18(15)27-16)9-11-6-7-12(24-3)13(8-11)25-4/h6-8H,5,9H2,1-4H3,(H,20,21,22)
• InChIKey: IOSIAHQUXVYMEP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05262620
• PubChem SID: 164305981
• PubChem CID: 2106368

理论计算性质

• Acid pKa: 9.396565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2449434
• LogD (pH = 7.4): 3.2411745
• Log P: 3.2450213
• 摩尔折射率: 102.9031 cm^3
• 极化性: 38.262592 Å^3
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 2.908

产品相关信息

• 纯度: 95%