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

• ChemBase编号: 567362
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CSC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CSC)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O4S/c1-17(16-34-4)27-19-14-20-22(28-21(30)11-10-18-8-6-5-7-9-18)23(25(31)33-3)29(12-13-32-2)24(20)26-15-19/h5-9,14-15,17,27H,10-13,16H2,1-4H3,(H,28,30)
• InChIKey: DFZCKCPXOBXDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-{[1-(methylsulfanyl)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-(methylsulfanyl)propan-2-yl]amino}-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-5-{[1-methyl-2-(methylthio)ethyl]amino}-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1613073
• LogD (pH = 7.4): 4.1701584
• Log P: 4.170317
• 摩尔折射率: 138.7076 cm^3
• 极化性: 52.425392 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.39
• LOG S: -7.49
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10