N5-[4-(ethylsulfanyl)phenyl]-N2-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide

• ChemBase编号: 761634
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)Nc1ccc(SCC)cc1)C2
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N1CCc2c(C1)cc(s2)C(=O)NC
• InChI: InChI=1S/C18H21N3O2S2/c1-3-24-14-6-4-13(5-7-14)20-18(23)21-9-8-15-12(11-21)10-16(25-15)17(22)19-2/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: LJIAQUAJXMWIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[4-(ethylsulfanyl)phenyl]-N2-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• IUPAC传统名: N5-[4-(ethylsulfanyl)phenyl]-N2-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• 别名: N~5~-[4-(ethylthio)phenyl]-N~2~-methyl-6,7-dihydrothieno[3,2-c]pyridine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.265808
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0900087
• LogD (pH = 7.4): 3.090008
• Log P: 3.0900087
• 摩尔折射率: 105.6295 cm^3
• 极化性: 38.976074 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.82
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4