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

• ChemBase编号: 857878
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3c(OCC)cccc3)CC1)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)C1CC1)C(=O)OC
• InChI: InChI=1S/C26H30N4O4S/c1-3-34-21-7-5-4-6-20(21)30-14-12-29(13-15-30)16-18-10-11-19-22(28-24(31)17-8-9-17)23(26(32)33-2)35-25(19)27-18/h4-7,10-11,17H,3,8-9,12-16H2,1-2H3,(H,28,31)
• InChIKey: FRSQEECEVCBELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0759816
• LogD (pH = 7.4): 4.742023
• Log P: 4.762728
• 摩尔折射率: 137.0463 cm^3
• 极化性: 52.329987 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.59
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6