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

• ChemBase编号: 430399
• 分子式: C24H27ClN4O3S
• 平均质量: 487.01418
• 单一同位素质量: 486.14923942
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3cc(Cl)ccc3)CC1)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4O3S/c1-15(2)22(30)27-20-19-8-7-17(26-23(19)33-21(20)24(31)32-3)14-28-9-11-29(12-10-28)18-6-4-5-16(25)13-18/h4-8,13,15H,9-12,14H2,1-3H3,(H,27,30)
• InChIKey: JSYATNVKYPDCNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.202121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8242035
• LogD (pH = 7.4): 5.6026125
• Log P: 5.6313624
• 摩尔折射率: 132.4415 cm^3
• 极化性: 50.57136 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: 4.48
• LOG S: -5.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5