ethyl 2-amino-5-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-3-carboxylate

• ChemBase编号: 311363
• 分子式: C11H16N2O2S
• 平均质量: 240.32194
• 单一同位素质量: 240.09324876
• SMILES: c1(c2c(sc1N)CCN(C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CN(C)CC2
• InChI: InChI=1S/C11H16N2O2S/c1-3-15-11(14)9-7-6-13(2)5-4-8(7)16-10(9)12/h3-6,12H2,1-2H3
• InChIKey: OSQUHBQRPLJHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-methyl-4H,6H,7H-thieno[3,2-c]pyridine-3-carboxylate
• 别名: ethyl 2-amino-5-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-3-carboxylate

登记号

• CAS号: 300732-50-7
• MDL号: MFCD01551257

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8098438
• LogD (pH = 7.4): 2.09763
• Log P: 2.2147675
• 摩尔折射率: 65.5448 cm^3
• 极化性: 24.507044 Å^3
• 极化表面积: 55.56 Å^2