ethyl 4-{[3-cyclopropaneamido-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 865426
• 分子式: C21H26N4O5S
• 平均质量: 446.51994
• 单一同位素质量: 446.16239095
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C(=O)OCC)CC1)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)C1CC1)C(=O)OC
• InChI: InChI=1S/C21H26N4O5S/c1-3-30-21(28)25-10-8-24(9-11-25)12-14-6-7-15-16(23-18(26)13-4-5-13)17(20(27)29-2)31-19(15)22-14/h6-7,13H,3-5,8-12H2,1-2H3,(H,23,26)
• InChIKey: CWIVQPOUCQRTDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.728097
• LogD (pH = 7.4): 2.8731945
• Log P: 2.875465
• 摩尔折射率: 115.9794 cm^3
• 极化性: 44.732285 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.22
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5