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

• ChemBase编号: 232937
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CN(C)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CN(C)C
• InChI: InChI=1S/C13H16ClN3O2S/c1-5-19-13(18)10-7(2)9-11(14)15-8(6-17(3)4)16-12(9)20-10/h5-6H2,1-4H3
• InChIKey: MCMGNAXSSWZJIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660680
• PubChem SID: 164288847
• PubChem CID: 3735049

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7575498
• LogD (pH = 7.4): 3.563527
• Log P: 3.594532
• 摩尔折射率: 81.5337 cm^3
• 极化性: 31.154842 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 114 - 116°C
• 疏水性(logP): 2.469

产品相关信息

• 纯度: 95%