3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide

• ChemBase编号: 310774
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(c(c2c(s1)nc(cc2COC)C)N)C(=O)N
• Canonical SMILES: COCc1cc(C)nc2c1c(N)c(s2)C(=O)N
• InChI: InChI=1S/C11H13N3O2S/c1-5-3-6(4-16-2)7-8(12)9(10(13)15)17-11(7)14-5/h3H,4,12H2,1-2H3,(H2,13,15)
• InChIKey: IHMBNOOUSWWUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
• IUPAC传统名: 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
• 别名: 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide

登记号

• CAS号: 185430-52-8
• MDL号: MFCD00441041

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8103553
• LogD (pH = 7.4): 0.81036085
• Log P: 0.8103609
• 摩尔折射率: 66.9153 cm^3
• 极化性: 25.084742 Å^3
• 极化表面积: 91.23 Å^2