methyl 3-cyclohexaneamido-6-[(4-phenylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 847012
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(c2c(s1)nc(CN1CCN(CC1)c1ccccc1)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H32N4O3S/c1-34-27(33)24-23(29-25(32)19-8-4-2-5-9-19)22-13-12-20(28-26(22)35-24)18-30-14-16-31(17-15-30)21-10-6-3-7-11-21/h3,6-7,10-13,19H,2,4-5,8-9,14-18H2,1H3,(H,29,32)
• InChIKey: HHDNNQDCKRIAPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9945927
• LogD (pH = 7.4): 5.860511
• Log P: 5.897298
• 摩尔折射率: 139.6375 cm^3
• 极化性: 53.481674 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.93
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6