ethyl 4-{[2-(methoxycarbonyl)-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridin-5-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 415734
• 分子式: C27H33N5O5
• 平均质量: 507.58142
• 单一同位素质量: 507.24816918
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCN(C(=O)OCC)CC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(n2C)C(=O)OC
• InChI: InChI=1S/C27H33N5O5/c1-4-37-27(35)32-14-12-19(13-15-32)29-20-16-21-23(24(26(34)36-3)31(2)25(21)28-17-20)30-22(33)11-10-18-8-6-5-7-9-18/h5-9,16-17,19,29H,4,10-15H2,1-3H3,(H,30,33)
• InChIKey: ATIMTLUZOMTJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(methoxycarbonyl)-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridin-5-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(methoxycarbonyl)-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridin-5-yl]amino}piperidine-1-carboxylate
• 别名: methyl 5-{[1-(ethoxycarbonyl)-4-piperidinyl]amino}-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.227405
• LogD (pH = 7.4): 3.2379675
• Log P: 3.2381482
• 摩尔折射率: 142.2139 cm^3
• 极化性: 53.54781 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.51
• LOG S: -8.62
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7