methyl 1-(2-methoxyethyl)-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 490332
• 分子式: C32H38N4O5
• 平均质量: 558.66792
• 单一同位素质量: 558.28422034
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCc1ccc(cc1)OC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCc1ccc(cc1)OC)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C32H38N4O5/c1-22(10-11-24-12-15-26(40-3)16-13-24)34-25-20-27-29(35-28(37)17-14-23-8-6-5-7-9-23)30(32(38)41-4)36(18-19-39-2)31(27)33-21-25/h5-9,12-13,15-16,20-22,34H,10-11,14,17-19H2,1-4H3,(H,35,37)
• InChIKey: UJGHFBQUOALNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-5-{[3-(4-methoxyphenyl)-1-methylpropyl]amino}-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.6677804
• LogD (pH = 7.4): 5.677806
• Log P: 5.67798
• 摩尔折射率: 162.0135 cm^3
• 极化性: 61.396355 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 6.17
• LOG S: -8.71
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 12