methyl 2-(cyclohexylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 514189
• 分子式: C20H24N4O5S2
• 平均质量: 464.55836
• 单一同位素质量: 464.11881189
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1cnccn1
• InChI: InChI=1S/C20H24N4O5S2/c1-29-19(26)17-14-7-10-24(18(25)15-11-21-8-9-22-15)12-16(14)30-20(17)31(27,28)23-13-5-3-2-4-6-13/h8-9,11,13,23H,2-7,10,12H2,1H3
• InChIKey: KWDCYXHCZCSYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclohexylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclohexylamino)sulfonyl]-6-(2-pyrazinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.656921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6947663
• LogD (pH = 7.4): 1.5327199
• Log P: 1.697437
• 摩尔折射率: 114.3101 cm^3
• 极化性: 44.65023 Å^3
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.03
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 4