methyl 1-methyl-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 492381
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1ccc(SC)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(n2C)C(=O)OC
• InChI: InChI=1S/C27H28N4O3S/c1-31-25(27(33)34-2)24(30-23(32)14-11-18-7-5-4-6-8-18)22-15-20(17-29-26(22)31)28-16-19-9-12-21(35-3)13-10-19/h4-10,12-13,15,17,28H,11,14,16H2,1-3H3,(H,30,32)
• InChIKey: XFUOBHGIELLAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-methyl-5-({[4-(methylsulfanyl)phenyl]methyl}amino)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-methyl-5-{[4-(methylthio)benzyl]amino}-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.3519163
• LogD (pH = 7.4): 5.3608794
• Log P: 5.3610387
• 摩尔折射率: 143.4909 cm^3
• 极化性: 53.93774 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 5.68
• LOG S: -8.65
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8