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

• ChemBase编号: 324985
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C22H26N4O3/c1-6-26-20(22(28)29-5)19(25-15(4)27)18-10-17(12-24-21(18)26)23-11-16-9-13(2)7-8-14(16)3/h7-10,12,23H,6,11H2,1-5H3,(H,25,27)
• InChIKey: PRJSOYLSISTFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-acetamido-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-acetamido-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2,5-dimethylbenzyl)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: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.829062
• LogD (pH = 7.4): 3.8374202
• Log P: 3.837564
• 摩尔折射率: 116.2401 cm^3
• 极化性: 42.987156 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.5
• LOG S: -6.78
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5