methyl 5-{[(2,4-dimethoxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 459318
• 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(NCc1c(cc(cc1)OC)OC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3OC)OC)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C26H34N4O6/c1-16(2)9-10-30-24(26(32)36-6)23(29-22(31)15-33-3)20-11-18(14-28-25(20)30)27-13-17-7-8-19(34-4)12-21(17)35-5/h7-8,11-12,14,16,27H,9-10,13,15H2,1-6H3,(H,29,31)
• InChIKey: QAZFHFGGEFDSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,4-dimethoxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,4-dimethoxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,4-dimethoxybenzyl)amino]-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75987
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5672107
• LogD (pH = 7.4): 3.5750833
• Log P: 3.5753672
• 摩尔折射率: 139.2111 cm^3
• 极化性: 52.578213 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 4.68
• LOG S: -6.39
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8