methyl 3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 76665
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: s1c(c(c2c1nc(c(c2)C)CC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cc(c(n2)CC)C
• InChI: InChI=1S/C12H14N2O2S/c1-4-8-6(2)5-7-9(13)10(12(15)16-3)17-11(7)14-8/h5H,4,13H2,1-3H3
• InChIKey: GMPOGLQEMUIFSG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03990525
• PubChem SID: 162041569
• PubChem CID: 1415462

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.301287
• LogD (pH = 7.4): 3.3013768
• Log P: 3.301378
• 摩尔折射率: 67.9632 cm^3
• 极化性: 25.882938 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant