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

• ChemBase编号: 661050
• 分子式: C19H24N4O5S2
• 平均质量: 452.54766
• 单一同位素质量: 452.11881189
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C19H24N4O5S2/c1-4-5-9-22(2)30(26,27)19-16(18(25)28-3)13-6-10-23(12-15(13)29-19)17(24)14-11-20-7-8-21-14/h7-8,11H,4-6,9-10,12H2,1-3H3
• InChIKey: QVZZCIPKQZUHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4457413
• LogD (pH = 7.4): 1.4457415
• Log P: 1.4457415
• 摩尔折射率: 112.0662 cm^3
• 极化性: 43.534 Å^3
• 极化表面积: 109.77 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: 0
• Log P: 1.49
• LOG S: -2.57
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4