methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 477319
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(C)C
• InChI: InChI=1S/C21H26N4O4/c1-12(2)10-25-18(21(27)28-5)17(24-20(26)14-6-7-29-11-14)16-8-15(23-13(3)4)9-22-19(16)25/h6-9,11-13,23H,10H2,1-5H3,(H,24,26)
• InChIKey: QGZVOXYPZZKHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-(isopropylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-1-isobutyl-5-(isopropylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7305067
• LogD (pH = 7.4): 3.7413971
• Log P: 3.7415462
• 摩尔折射率: 112.892 cm^3
• 极化性: 41.85244 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.54
• LOG S: -5.56
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 5