methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-[(6-methylpyridin-2-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 703205
• 分子式: C24H31N3O4S2
• 平均质量: 489.65064
• 单一同位素质量: 489.17559849
• SMILES: c1(c(c2c(s1)CN(Cc1nc(ccc1)C)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H31N3O4S2/c1-17-7-6-10-19(26-17)15-27-14-12-20-21(16-27)32-24(22(20)23(28)31-2)33(29,30)25-13-11-18-8-4-3-5-9-18/h6-8,10,25H,3-5,9,11-16H2,1-2H3
• InChIKey: ZKAMUQBVVOFWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-[(6-methylpyridin-2-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-[(6-methylpyridin-2-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]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: 7.7119985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.498843
• LogD (pH = 7.4): 3.509743
• Log P: 3.6615536
• 摩尔折射率: 130.838 cm^3
• 极化性: 51.05227 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.34
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7