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

• ChemBase编号: 310682
• 分子式: C11H13N3OS
• 平均质量: 235.30542
• 单一同位素质量: 235.07793305
• SMILES: c1(c(c2c(s1)nc(c(c2C)C)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1N)c(C)c(c(n2)C)C
• InChI: InChI=1S/C11H13N3OS/c1-4-5(2)7-8(12)9(10(13)15)16-11(7)14-6(4)3/h12H2,1-3H3,(H2,13,15)
• InChIKey: WSQCQUQIQLFVKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 119003-37-1
• MDL号: MFCD00569871

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9612828
• LogD (pH = 7.4): 1.9614252
• Log P: 1.961427
• 摩尔折射率: 65.4306 cm^3
• 极化性: 24.211416 Å^3
• 极化表面积: 82.0 Å^2