methyl 5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 664584
• 分子式: C26H26N4O6
• 平均质量: 490.50784
• 单一同位素质量: 490.18523457
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(c(cc1)OC)O)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1ccc(c(c1)O)OC)cn2)C
• InChI: InChI=1S/C26H26N4O6/c1-30-23(26(33)36-4)22(29-25(32)16-6-8-18(34-2)9-7-16)19-12-17(14-28-24(19)30)27-13-15-5-10-21(35-3)20(31)11-15/h5-12,14,27,31H,13H2,1-4H3,(H,29,32)
• InChIKey: XXDRRLDURGYJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-4-methoxybenzyl)amino]-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.851324
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.6801183
• LogD (pH = 7.4): 3.6875412
• Log P: 3.68918
• 摩尔折射率: 136.9869 cm^3
• 极化性: 51.01008 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 3.78
• LOG S: -6.48
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 6