methyl 3-acetamido-1-(3-methylbutyl)-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 461589
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1ccc(SC)cc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C)c(n2CCC(C)C)C(=O)OC
• InChI: InChI=1S/C24H30N4O3S/c1-15(2)10-11-28-22(24(30)31-4)21(27-16(3)29)20-12-18(14-26-23(20)28)25-13-17-6-8-19(32-5)9-7-17/h6-9,12,14-15,25H,10-11,13H2,1-5H3,(H,27,29)
• InChIKey: UBJTVWQPBDTFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(3-methylbutyl)-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(3-methylbutyl)-5-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-(3-methylbutyl)-5-{[4-(methylthio)benzyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6845665
• LogD (pH = 7.4): 4.692905
• Log P: 4.6930485
• 摩尔折射率: 132.5902 cm^3
• 极化性: 49.866215 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.57
• LOG S: -7.68
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7