ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232940
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CN1CCCCC1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CN1CCCCC1
• InChI: InChI=1S/C16H20ClN3O2S/c1-3-22-16(21)13-10(2)12-14(17)18-11(19-15(12)23-13)9-20-7-5-4-6-8-20/h3-9H2,1-2H3
• InChIKey: ZIBVUALUJLHONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD06654952
• PubChem SID: 164288850
• PubChem CID: 2526717

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.108741
• LogD (pH = 7.4): 4.384895
• Log P: 4.389845
• 摩尔折射率: 93.6757 cm^3
• 极化性: 35.93574 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: 105 - 107°C
• 疏水性(logP): 3.662

产品相关信息

• 纯度: 95%