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

• ChemBase编号: 443676
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(SC)cc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CC)C(=O)OC
• InChI: InChI=1S/C24H28N4O4S/c1-4-28-21(24(30)31-2)20(27-23(29)16-9-10-32-14-16)19-11-17(13-26-22(19)28)25-12-15-5-7-18(33-3)8-6-15/h5-8,11,13,16,25H,4,9-10,12,14H2,1-3H3,(H,27,29)
• InChIKey: PQTMFMYHTNASMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5627613
• LogD (pH = 7.4): 3.5711157
• Log P: 3.5712829
• 摩尔折射率: 132.9123 cm^3
• 极化性: 49.83977 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 4.07
• LOG S: -6.67
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6