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

• ChemBase编号: 444702
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1ccc(NC(=O)C)cc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H31N5O4/c1-15(2)10-11-30-23(25(33)34-5)22(29-17(4)32)21-12-20(14-27-24(21)30)26-13-18-6-8-19(9-7-18)28-16(3)31/h6-9,12,14-15,26H,10-11,13H2,1-5H3,(H,28,31)(H,29,32)
• InChIKey: UIFGLUOBRNMYER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466722
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2940598
• LogD (pH = 7.4): 3.3023982
• Log P: 3.3025417
• 摩尔折射率: 134.6943 cm^3
• 极化性: 49.8709 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.03
• LOG S: -7.16
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 8