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

• ChemBase编号: 613614
• 分子式: C21H28N2O4S2
• 平均质量: 436.58802
• 单一同位素质量: 436.14904939
• SMILES: c1(S(=O)(=O)NC(C)C)c(c2c(s1)CN(Cc1c(cc(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)C)Cc1ccc(cc1C)C
• InChI: InChI=1S/C21H28N2O4S2/c1-13(2)22-29(25,26)21-19(20(24)27-5)17-8-9-23(12-18(17)28-21)11-16-7-6-14(3)10-15(16)4/h6-7,10,13,22H,8-9,11-12H2,1-5H3
• InChIKey: YEHOPUOHSGMHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7205863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5787988
• LogD (pH = 7.4): 4.2100034
• Log P: 4.2520194
• 摩尔折射率: 116.9024 cm^3
• 极化性: 45.47447 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: 4.47
• LOG S: -3.83
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4