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

• ChemBase编号: 865421
• 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)c1nccnc1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)c1cnccn1
• InChI: InChI=1S/C22H22N4O5S2/c1-31-21(28)19-16-8-12-26(20(27)17-13-23-10-11-24-17)14-18(16)32-22(19)33(29,30)25-9-7-15-5-3-2-4-6-15/h2-6,10-11,13,25H,7-9,12,14H2,1H3
• InChIKey: PDEBLFWAWCDCGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6660123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9086852
• LogD (pH = 7.4): 1.7492664
• Log P: 1.9113008
• 摩尔折射率: 122.6635 cm^3
• 极化性: 47.553165 Å^3
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.92
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 6