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

• ChemBase编号: 390684
• 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)NCCC)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C21H26N4O4/c1-5-7-22-15-9-16-17(24-20(26)14-6-8-29-12-14)18(21(27)28-4)25(11-13(2)3)19(16)23-10-15/h6,8-10,12-13,22H,5,7,11H2,1-4H3,(H,24,26)
• InChIKey: RRTPKOGJJRJSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.13484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8350606
• LogD (pH = 7.4): 3.8473265
• Log P: 3.8474936
• 摩尔折射率: 112.9972 cm^3
• 极化性: 41.852516 Å^3
• 极化表面积: 98.39 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: 4.76
• LOG S: -5.47
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 5