methyl 3-cyclohexaneamido-6-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 371261
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: c1(c(c2c(s1)nc(CN1CCN(CC1)CCOC)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)C1CCCCC1)C(=O)OC
• InChI: InChI=1S/C24H34N4O4S/c1-31-15-14-27-10-12-28(13-11-27)16-18-8-9-19-20(21(24(30)32-2)33-23(19)25-18)26-22(29)17-6-4-3-5-7-17/h8-9,17H,3-7,10-16H2,1-2H3,(H,26,29)
• InChIKey: JDJCLTLVAAVAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexaneamido-6-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclohexaneamido-6-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclohexylcarbonyl)amino]-6-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -2.72

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.189931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.718489
• LogD (pH = 7.4): 3.4402673
• Log P: 3.959202
• 摩尔折射率: 130.1825 cm^3
• 极化性: 50.507168 Å^3
• 极化表面积: 84.0 Å^2