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

• ChemBase编号: 432692
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C(=O)c3occc3)CC1)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H26N4O5S/c1-14(2)20(28)25-18-16-7-6-15(24-21(16)33-19(18)23(30)31-3)13-26-8-10-27(11-9-26)22(29)17-5-4-12-32-17/h4-7,12,14H,8-11,13H2,1-3H3,(H,25,28)
• InChIKey: UJFSYERIJOFAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-(2-methylpropanamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-(2-methylpropanamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[4-(2-furoyl)-1-piperazinyl]methyl}-3-(isobutyrylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.202116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1841877
• LogD (pH = 7.4): 3.276139
• Log P: 3.2775128
• 摩尔折射率: 124.4708 cm^3
• 极化性: 47.32455 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.56
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5