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

• ChemBase编号: 418240
• 分子式: C22H29N3O4S2
• 平均质量: 463.61336
• 单一同位素质量: 463.15994842
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O4S2/c1-29-21(26)20-18-9-12-25(14-17-7-10-23-11-8-17)15-19(18)30-22(20)31(27,28)24-13-16-5-3-2-4-6-16/h7-8,10-11,16,24H,2-6,9,12-15H2,1H3
• InChIKey: HRRKIPVQUREKQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7143273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1580524
• LogD (pH = 7.4): 3.3321261
• Log P: 3.4876761
• 摩尔折射率: 121.2407 cm^3
• 极化性: 47.70134 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: 3.84
• LOG S: -4.24
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6