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

• ChemBase编号: 453792
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCCC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-33-15-14-30-24(26(32)34-2)23(29-22(31)13-12-18-8-4-3-5-9-18)21-16-20(17-27-25(21)30)28-19-10-6-7-11-19/h3-5,8-9,16-17,19,28H,6-7,10-15H2,1-2H3,(H,29,31)
• InChIKey: BRKMBHPIXFEPJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.306238
• LogD (pH = 7.4): 4.3159056
• Log P: 4.316075
• 摩尔折射率: 133.5761 cm^3
• 极化性: 50.476555 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.94
• LOG S: -7.36
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9