methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 474953
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1ccc(C#CC(O)(C)C)cc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)C#CC(O)(C)C)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C25H28N4O5/c1-25(2,32)11-10-16-6-8-17(9-7-16)13-26-18-12-19-21(28-20(30)15-33-4)22(24(31)34-5)29(3)23(19)27-14-18/h6-9,12,14,26,32H,13,15H2,1-5H3,(H,28,30)
• InChIKey: OHHJNHOINGUCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.76197
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.674353
• LogD (pH = 7.4): 2.6831424
• Log P: 2.6834376
• 摩尔折射率: 129.3673 cm^3
• 极化性: 48.88821 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 2.2
• LOG S: -7.34
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8