methyl 5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 334569
• 分子式: C26H34N4O6
• 平均质量: 498.57136
• 单一同位素质量: 498.24783483
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(OCCO)ccc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)COC)c(n2CCC(C)C)C(=O)OC
• InChI: InChI=1S/C26H34N4O6/c1-17(2)8-9-30-24(26(33)35-4)23(29-22(32)16-34-3)21-13-19(15-28-25(21)30)27-14-18-6-5-7-20(12-18)36-11-10-31/h5-7,12-13,15,17,27,31H,8-11,14,16H2,1-4H3,(H,29,32)
• InChIKey: HCTAFMLKYZIMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[3-(2-hydroxyethoxy)benzyl]amino}-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.7598505
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.0345047
• LogD (pH = 7.4): 3.042649
• Log P: 3.0429366
• 摩尔折射率: 139.0402 cm^3
• 极化性: 52.52286 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 3.71
• LOG S: -6.18
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 11