methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 593867
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCC(C)(C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCC(C)(C)C
• InChI: InChI=1S/C26H34N4O3/c1-17(2)15-30-23(25(32)33-6)22(29-21(31)12-18-10-8-7-9-11-18)20-13-19(14-27-24(20)30)28-16-26(3,4)5/h7-11,13-14,17,28H,12,15-16H2,1-6H3,(H,29,31)
• InChIKey: GKMLBDCOATUJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethylpropyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4187536
• LogD (pH = 7.4): 5.430183
• Log P: 5.430387
• 摩尔折射率: 133.4049 cm^3
• 极化性: 50.50999 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: 6.43
• LOG S: -7.55
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8