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

• ChemBase编号: 537034
• 分子式: C21H20N4O5S2
• 平均质量: 472.5373
• 单一同位素质量: 472.08751176
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)C)C(=O)c1cnccn1
• InChI: InChI=1S/C21H20N4O5S2/c1-13-3-5-14(6-4-13)24-32(28,29)21-18(20(27)30-2)15-7-10-25(12-17(15)31-21)19(26)16-11-22-8-9-23-16/h3-6,8-9,11,24H,7,10,12H2,1-2H3
• InChIKey: ODZNHSXMKVXNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-methylphenyl)sulfamoyl]-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(4-methylphenyl)sulfamoyl]-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-methylphenyl)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: 5.735113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8982589
• LogD (pH = 7.4): 1.192743
• Log P: 2.0695462
• 摩尔折射率: 118.1147 cm^3
• 极化性: 45.645992 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: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.29
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 4