ethyl 4-amino-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 252081
• 分子式: C11H12ClN3O2S
• 平均质量: 285.74988
• 单一同位素质量: 285.03387532
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2N)CCl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(N)nc(n2)CCl
• InChI: InChI=1S/C11H12ClN3O2S/c1-3-17-11(16)8-5(2)7-9(13)14-6(4-12)15-10(7)18-8/h3-4H2,1-2H3,(H2,13,14,15)
• InChIKey: LMBQENNTVROIAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07850258
• PubChem SID: 164307991
• PubChem CID: 9115293

理论计算性质

• Acid pKa: 19.902718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2679374
• LogD (pH = 7.4): 3.2694046
• Log P: 3.2694235
• 摩尔折射率: 72.0057 cm^3
• 极化性: 27.004305 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.28

产品相关信息

• 纯度: 95%