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

• ChemBase编号: 548926
• 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(Cc1cc(cc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)C)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H28N2O4S2/c1-13(2)22-29(25,26)21-19(20(24)27-5)17-6-7-23(12-18(17)28-21)11-16-9-14(3)8-15(4)10-16/h8-10,13,22H,6-7,11-12H2,1-5H3
• InChIKey: VBJRFIMMGDPTFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7203164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5846515
• LogD (pH = 7.4): 4.210462
• Log P: 4.253053
• 摩尔折射率: 116.9024 cm^3
• 极化性: 45.474285 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: 4.52
• LOG S: -4.15
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4