methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 488719
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1ccc(cc1)OCC)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C30H34N4O4/c1-5-38-24-13-11-22(12-14-24)17-31-23-16-25-27(33-26(35)15-21-9-7-6-8-10-21)28(30(36)37-4)34(19-20(2)3)29(25)32-18-23/h6-14,16,18,20,31H,5,15,17,19H2,1-4H3,(H,33,35)
• InChIKey: FLXBZGPYMVZOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-ethoxybenzyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.7232647
• LogD (pH = 7.4): 5.73153
• Log P: 5.731693
• 摩尔折射率: 151.087 cm^3
• 极化性: 57.094078 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.47
• LOG S: -8.39
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8