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

• ChemBase编号: 416682
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(CCc1ccc(cc1)OC)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CC)C(=O)OC)C
• InChI: InChI=1S/C24H30N4O4/c1-6-28-22(24(30)32-5)21(27-16(3)29)20-13-18(14-25-23(20)28)26-15(2)7-8-17-9-11-19(31-4)12-10-17/h9-15,26H,6-8H2,1-5H3,(H,27,29)
• InChIKey: IRQDWTUIPQHOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7920883
• LogD (pH = 7.4): 3.802682
• Log P: 3.8028548
• 摩尔折射率: 126.3957 cm^3
• 极化性: 47.430374 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 4.81
• LOG S: -6.76
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7