methyl 5-[(butan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 631022
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC)C)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O4/c1-5-17(2)27-19-14-20-22(28-21(30)16-32-3)23(25(31)33-4)29(24(20)26-15-19)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,28,30)
• InChIKey: YRTCQQPLYWPGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(sec-butylamino)-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.298193
• LogD (pH = 7.4): 4.3086095
• Log P: 4.308927
• 摩尔折射率: 130.9099 cm^3
• 极化性: 49.287502 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.08
• LOG S: -6.78
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9