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

• ChemBase编号: 432475
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3c(C)cccc3)CC1)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H28N4O3S/c1-16-5-3-4-6-20(16)29-13-11-28(12-14-29)15-18-9-10-19-21(27-23(30)17-7-8-17)22(25(31)32-2)33-24(19)26-18/h3-6,9-10,17H,7-8,11-15H2,1-2H3,(H,27,30)
• InChIKey: YASUAGIDMOAEOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1878686
• LogD (pH = 7.4): 5.0414677
• Log P: 5.077013
• 摩尔折射率: 130.8757 cm^3
• 极化性: 49.72516 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: 3.61
• LOG S: -5.48
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6