methyl 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 234288
• 分子式: C18H17ClN2O4S
• 平均质量: 392.85658
• 单一同位素质量: 392.05975571
• SMILES: c12c(sc(c1C)C(=O)OC)nc(nc2Cl)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(Cl)nc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H17ClN2O4S/c1-9-14-16(19)20-13(21-17(14)26-15(9)18(22)25-4)8-10-5-6-11(23-2)12(7-10)24-3/h5-7H,8H2,1-4H3
• InChIKey: GZSRFMMCIVKMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 4-chloro-2-(3,4-dimethoxybenzyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD06660713
• PubChem SID: 164290198
• PubChem CID: 3439459

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.768332
• LogD (pH = 7.4): 4.7683334
• Log P: 4.7683334
• 摩尔折射率: 101.0044 cm^3
• 极化性: 38.67119 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%