4-hydroxy-6-oxo-N-[3-(piperidin-1-yl)propyl]-7-(propan-2-yl)-6H,7H-thieno[2,3-b]pyridine-5-carboxamide

• ChemBase编号: 129157
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: CC(C)n1c(=O)c(c(O)c2ccsc12)C(=O)NCCCN1CCCCC1
• Canonical SMILES: CC(n1c(=O)c(C(=O)NCCCN2CCCCC2)c(c2c1scc2)O)C
• InChI: InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)
• InChIKey: SCHKZZSVELPJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-oxo-N-[3-(piperidin-1-yl)propyl]-7-(propan-2-yl)-6H,7H-thieno[2,3-b]pyridine-5-carboxamide
• IUPAC传统名: 4-hydroxy-7-isopropyl-6-oxo-N-[3-(piperidin-1-yl)propyl]thieno[2,3-b]pyridine-5-carboxamide
• 别名: PRX-03140

登记号

• CAS号: 869493-21-0
• PubChem SID: 162223454
• PubChem CID: 54677674
• Chemspider ID: 21377738
• 维基百科标题: PRX-03140

理论计算性质

• Acid pKa: 5.62617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0093379
• LogD (pH = 7.4): -0.6715263
• Log P: -0.6787576
• 摩尔折射率: 103.5402 cm^3
• 极化性: 39.560074 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true