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

• ChemBase编号: 483797
• 分子式: C23H29N3O5S2
• 平均质量: 491.62346
• 单一同位素质量: 491.15486304
• SMILES: c1(c(c2c(s1)CN(C(=O)c1nc(ccc1)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H29N3O5S2/c1-15-7-6-10-18(25-15)21(27)26-12-11-17-19(14-26)32-23(20(17)22(28)31-2)33(29,30)24-13-16-8-4-3-5-9-16/h6-7,10,16,24H,3-5,8-9,11-14H2,1-2H3
• InChIKey: WEWBGNGHKHQCHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3587923
• LogD (pH = 7.4): 3.1995056
• Log P: 3.3614924
• 摩尔折射率: 125.7893 cm^3
• 极化性: 49.078777 Å^3
• 极化表面积: 105.67 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: 7
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.97
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 5