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

• ChemBase编号: 425025
• 分子式: C30H33N5O5
• 平均质量: 543.61352
• 单一同位素质量: 543.24816918
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(NC(=O)C)cc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)NC(=O)C)cnc2n(c1C(=O)OC)CCCc1ccccc1
• InChI: InChI=1S/C30H33N5O5/c1-20(36)33-23-13-11-22(12-14-23)17-31-24-16-25-27(34-26(37)19-39-2)28(30(38)40-3)35(29(25)32-18-24)15-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-14,16,18,31H,7,10,15,17,19H2,1-3H3,(H,33,36)(H,34,37)
• InChIKey: IYMNLDVZNMNQJQ-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-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-acetamidophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(acetylamino)benzyl]amino}-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759759
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.9667633
• LogD (pH = 7.4): 3.9749174
• Log P: 3.975205
• 摩尔折射率: 156.6941 cm^3
• 极化性: 58.238052 Å^3
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.18
• LOG S: -8.04
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 11