methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 310681
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: c1(c(c2c(s1)nc(c(c2C)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)c(C)c(c(n2)C)C
• InChI: InChI=1S/C12H14N2O2S/c1-5-6(2)8-9(13)10(12(15)16-4)17-11(8)14-7(5)3/h13H2,1-4H3
• InChIKey: DNCHEHSKQMFCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate

登记号

• CAS号: 319491-25-3
• MDL号: MFCD00440677

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.113319
• LogD (pH = 7.4): 3.1142516
• Log P: 3.1142635
• 摩尔折射率: 68.3775 cm^3
• 极化性: 25.807028 Å^3
• 极化表面积: 65.21 Å^2