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

• ChemBase编号: 473660
• 分子式: C31H36N4O5
• 平均质量: 544.64134
• 单一同位素质量: 544.26857027
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(Cc1cc(OC)ccc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(Cc1cccc(c1)OC)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C31H36N4O5/c1-21(17-23-11-8-12-25(18-23)39-3)33-24-19-26-28(34-27(36)14-13-22-9-6-5-7-10-22)29(31(37)40-4)35(15-16-38-2)30(26)32-20-24/h5-12,18-21,33H,13-17H2,1-4H3,(H,34,36)
• InChIKey: BNEZPFGJDLIJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-5-{[2-(3-methoxyphenyl)-1-methylethyl]amino}-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.223732
• LogD (pH = 7.4): 5.233244
• Log P: 5.2334113
• 摩尔折射率: 157.4125 cm^3
• 极化性: 59.55485 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.79
• LOG S: -8.07
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 11