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

• ChemBase编号: 548008
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1ccc(SC)cc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C26H28N4O4S/c1-16(2)14-30-23(26(32)33-3)22(29-25(31)18-9-10-34-15-18)21-11-19(13-28-24(21)30)27-12-17-5-7-20(35-4)8-6-17/h5-11,13,15-16,27H,12,14H2,1-4H3,(H,29,31)
• InChIKey: IWBBGKVEROIFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.312486
• LogD (pH = 7.4): 5.3207393
• Log P: 5.3208537
• 摩尔折射率: 141.0961 cm^3
• 极化性: 52.62829 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.71
• LOG S: -7.44
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7