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

• ChemBase编号: 438214
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1c(ccc(c1)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cc(C)ccc3C)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C26H34N4O4/c1-16(2)9-10-30-24(26(32)34-6)23(29-22(31)15-33-5)21-12-20(14-28-25(21)30)27-13-19-11-17(3)7-8-18(19)4/h7-8,11-12,14,16,27H,9-10,13,15H2,1-6H3,(H,29,31)
• InChIKey: DNZQAQYPQMLWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,5-dimethylbenzyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.909141
• LogD (pH = 7.4): 4.9172654
• Log P: 4.9175525
• 摩尔折射率: 136.3671 cm^3
• 极化性: 51.047043 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.62
• LOG S: -7.33
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8