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

• ChemBase编号: 432008
• 分子式: C21H26N2O4S2
• 平均质量: 434.57214
• 单一同位素质量: 434.13339932
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(Cc1c(ccc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H26N2O4S2/c1-13-4-5-14(2)15(10-13)11-23-9-8-17-18(12-23)28-21(19(17)20(24)27-3)29(25,26)22-16-6-7-16/h4-5,10,16,22H,6-9,11-12H2,1-3H3
• InChIKey: FQCAZBCKRMSJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-[(2,5-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-[(2,5-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-(2,5-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7236223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1799555
• LogD (pH = 7.4): 3.893783
• Log P: 3.9263196
• 摩尔折射率: 114.9462 cm^3
• 极化性: 44.75465 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.88
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5