methyl 3-acetamido-5-{[(4-ethoxyphenyl)methyl]amino}-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 351187
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(cc1)OCC)NC(=O)C)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C)c(n2CC)C(=O)OC
• InChI: InChI=1S/C22H26N4O4/c1-5-26-20(22(28)29-4)19(25-14(3)27)18-11-16(13-24-21(18)26)23-12-15-7-9-17(10-8-15)30-6-2/h7-11,13,23H,5-6,12H2,1-4H3,(H,25,27)
• InChIKey: SSJFXIJHANXRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(4-ethoxyphenyl)methyl]amino}-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[(4-ethoxyphenyl)methyl]amino}-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(4-ethoxybenzyl)amino]-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0013256
• LogD (pH = 7.4): 3.009714
• Log P: 3.009858
• 摩尔折射率: 117.3695 cm^3
• 极化性: 43.824802 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.0
• LOG S: -6.32
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5