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

• ChemBase编号: 383713
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(CC)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O5/c1-6-16(2)27-18-13-20-22(28-21(30)15-32-3)23(25(31)34-5)29(24(20)26-14-18)12-11-17-7-9-19(33-4)10-8-17/h7-10,13-14,16,27H,6,11-12,15H2,1-5H3,(H,28,30)
• InChIKey: CYXPQXQSDYFPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(sec-butylamino)-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: 10.759671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.696024
• LogD (pH = 7.4): 3.7063706
• Log P: 3.706687
• 摩尔折射率: 132.7721 cm^3
• 极化性: 49.972885 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: 4.62
• LOG S: -6.13
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8