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

• ChemBase编号: 849448
• 分子式: C22H22N4O5S2
• 平均质量: 486.56388
• 单一同位素质量: 486.10316182
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)c1cnccn1
• InChI: InChI=1S/C22H22N4O5S2/c1-13-8-14(2)10-15(9-13)25-33(29,30)22-19(21(28)31-3)16-4-7-26(12-18(16)32-22)20(27)17-11-23-5-6-24-17/h5-6,8-11,25H,4,7,12H2,1-3H3
• InChIKey: MWBNIKXJBDUWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-dimethylphenyl)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: 5.694036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.398787
• LogD (pH = 7.4): 1.7007002
• Log P: 2.5829678
• 摩尔折射率: 123.1559 cm^3
• 极化性: 47.40101 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: 2.7
• LOG S: -4.41
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 4