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

• ChemBase编号: 453320
• 分子式: C33H36N4O5
• 平均质量: 568.66274
• 单一同位素质量: 568.26857027
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(C#CC(O)(C)C)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)C#CC(O)(C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C33H36N4O5/c1-33(2,40)17-16-24-10-12-25(13-11-24)21-34-26-20-27-29(36-28(38)15-14-23-8-6-5-7-9-23)30(32(39)42-4)37(18-19-41-3)31(27)35-22-26/h5-13,20,22,34,40H,14-15,18-19,21H2,1-4H3,(H,36,38)
• InChIKey: FFGTXOCKNNSOQO-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)-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-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)-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.372117
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.0814104
• LogD (pH = 7.4): 5.0893455
• Log P: 5.0894923
• 摩尔折射率: 163.2803 cm^3
• 极化性: 62.14726 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.43
• LOG S: -9.84
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12