methyl 5-{[(4-acetamidophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 422284
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1ccc(NC(=O)C)cc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)NC(=O)C)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C26H33N5O5/c1-16(2)10-11-31-24(26(34)36-5)23(30-22(33)15-35-4)21-12-20(14-28-25(21)31)27-13-18-6-8-19(9-7-18)29-17(3)32/h6-9,12,14,16,27H,10-11,13,15H2,1-5H3,(H,29,32)(H,30,33)
• InChIKey: DTCCDCKXRNNRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-acetamidophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-acetamidophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(acetylamino)benzyl]amino}-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75976
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1199782
• LogD (pH = 7.4): 3.1281323
• Log P: 3.12842
• 摩尔折射率: 141.1477 cm^3
• 极化性: 52.41691 Å^3
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.69
• LOG S: -7.05
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 9