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

• ChemBase编号: 865670
• 分子式: C21H26N4O5S2
• 平均质量: 478.58494
• 单一同位素质量: 478.13446195
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1ncc(nc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C21H26N4O5S2/c1-13-10-23-16(11-22-13)19(26)25-9-8-15-17(12-25)31-21(18(15)20(27)30-2)32(28,29)24-14-6-4-3-5-7-14/h10-11,14,24H,3-9,12H2,1-2H3
• InChIKey: OTDJQRCOXBXEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclohexylsulfamoyl)-6-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylsulfamoyl)-6-(5-methylpyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclohexylamino)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: 7.656921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8261352
• LogD (pH = 7.4): 1.66409
• Log P: 1.8288072
• 摩尔折射率: 118.9016 cm^3
• 极化性: 46.40363 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: 8
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.79
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 4