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

• ChemBase编号: 393010
• 分子式: C22H22N4O5S2
• 平均质量: 486.56388
• 单一同位素质量: 486.10316182
• SMILES: c1(c(c2c(s1)CN(C(=O)c1ncc(nc1)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C22H22N4O5S2/c1-14-10-24-17(12-23-14)20(27)26-9-8-16-18(13-26)32-22(19(16)21(28)31-2)33(29,30)25-11-15-6-4-3-5-7-15/h3-7,10,12,25H,8-9,11,13H2,1-2H3
• InChIKey: HBOYRPBLNAUQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(benzylsulfamoyl)-6-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(benzylsulfamoyl)-6-(5-methylpyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(benzylamino)sulfonyl]-6-[(5-methyl-2-pyrazinyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6527576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7513121
• LogD (pH = 7.4): 1.5880531
• Log P: 1.7540097
• 摩尔折射率: 122.5 cm^3
• 极化性: 47.47846 Å^3
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.21
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5