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

• ChemBase编号: 751319
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O4/c1-5-17(2)27-19-15-20-22(28-21(30)12-11-18-9-7-6-8-10-18)23(25(31)33-4)29(13-14-32-3)24(20)26-16-19/h6-10,15-17,27H,5,11-14H2,1-4H3,(H,28,30)
• InChIKey: CRPDJWZDPSNVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2470007
• LogD (pH = 7.4): 4.2571034
• Log P: 4.2572784
• 摩尔折射率: 130.8543 cm^3
• 极化性: 49.362686 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: 4.83
• LOG S: -6.98
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9