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

• ChemBase编号: 628908
• 分子式: C23H31N3O4S2
• 平均质量: 477.63994
• 单一同位素质量: 477.17559849
• SMILES: c1(c(c2c(s1)CN(Cc1nc(ccc1)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O4S2/c1-16-7-6-10-18(25-16)14-26-12-11-19-20(15-26)31-23(21(19)22(27)30-2)32(28,29)24-13-17-8-4-3-5-9-17/h6-7,10,17,24H,3-5,8-9,11-15H2,1-2H3
• InChIKey: HCXUADIFWIDGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(6-methylpyridin-2-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-[(6-methylpyridin-2-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(6-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.712128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5378072
• LogD (pH = 7.4): 3.5487435
• Log P: 3.7005184
• 摩尔折射率: 125.31 cm^3
• 极化性: 49.462643 Å^3
• 极化表面积: 88.6 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: 7
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.02
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6