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

• ChemBase编号: 576681
• 分子式: C25H32N4O6
• 平均质量: 484.54478
• 单一同位素质量: 484.23218476
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(COC)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)COC)c(n2CCc1ccc(cc1)OC)C(=O)OC)C
• InChI: InChI=1S/C25H32N4O6/c1-16(14-32-2)27-18-12-20-22(28-21(30)15-33-3)23(25(31)35-5)29(24(20)26-13-18)11-10-17-6-8-19(34-4)9-7-17/h6-9,12-13,16,27H,10-11,14-15H2,1-5H3,(H,28,30)
• InChIKey: GLWLVDFQIQAPBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759665
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.772777
• LogD (pH = 7.4): 2.7801042
• Log P: 2.7803812
• 摩尔折射率: 134.543 cm^3
• 极化性: 50.684544 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.61
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 9