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

• ChemBase编号: 442793
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCC(C)(C)C)cn2)CCCc1ccccc1
• InChI: InChI=1S/C26H34N4O4/c1-26(2,3)17-28-19-14-20-22(29-21(31)16-33-4)23(25(32)34-5)30(24(20)27-15-19)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,28H,9,12-13,16-17H2,1-5H3,(H,29,31)
• InChIKey: RJMNRJCFMOZXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethylpropyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6236744
• LogD (pH = 7.4): 4.6349964
• Log P: 4.6353254
• 摩尔折射率: 135.3608 cm^3
• 极化性: 51.128014 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.57
• LOG S: -7.25
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10