methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 531871
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCC(C)(C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCC(C)(C)C)cn2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H34N4O5/c1-26(2,3)16-28-18-13-20-22(29-21(31)15-33-4)23(25(32)35-6)30(24(20)27-14-18)12-11-17-7-9-19(34-5)10-8-17/h7-10,13-14,28H,11-12,15-16H2,1-6H3,(H,29,31)
• InChIKey: CEPDJCWVTIWZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethylpropyl)amino]-3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759681
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.021511
• LogD (pH = 7.4): 4.0327573
• Log P: 4.033086
• 摩尔折射率: 137.223 cm^3
• 极化性: 51.811348 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 5.11
• LOG S: -6.58
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9