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

• ChemBase编号: 551391
• 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(NCC(C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCC(C)C)cn2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O5/c1-16(2)13-26-18-12-20-22(28-21(30)15-32-3)23(25(31)34-5)29(24(20)27-14-18)11-10-17-6-8-19(33-4)9-7-17/h6-9,12,14,16,26H,10-11,13,15H2,1-5H3,(H,28,30)
• InChIKey: XHLZLYMTEFMGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-methylpropyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(isobutylamino)-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: 10.759682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6430764
• LogD (pH = 7.4): 3.6547508
• Log P: 3.6550848
• 摩尔折射率: 132.8249 cm^3
• 极化性: 49.97296 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: 4.71
• LOG S: -6.25
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8