methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 387979
• 分子式: C23H34N4O4S2
• 平均质量: 494.67046
• 单一同位素质量: 494.20214759
• SMILES: c1(c(c2c(s1)CN(Cc1[nH]c(nc1C)CC)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C23H34N4O4S2/c1-4-20-25-15(2)18(26-20)13-27-11-10-17-19(14-27)32-23(21(17)22(28)31-3)33(29,30)24-12-16-8-6-5-7-9-16/h16,24H,4-14H2,1-3H3,(H,25,26)
• InChIKey: LWPZIULHCKOART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.775183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1914904
• LogD (pH = 7.4): 3.1938183
• Log P: 3.1432703
• 摩尔折射率: 129.889 cm^3
• 极化性: 50.803467 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.64
• LOG S: -4.94
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6