methyl 3-(furan-3-amido)-5-[(4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 416042
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CC(C)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(CC(C)C)C
• InChI: InChI=1S/C24H32N4O4/c1-14(2)9-16(5)26-18-10-19-20(27-23(29)17-7-8-32-13-17)21(24(30)31-6)28(12-15(3)4)22(19)25-11-18/h7-8,10-11,13-16,26H,9,12H2,1-6H3,(H,27,29)
• InChIKey: SQGCPJREOLVPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-[(4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-[(4-methylpentan-2-yl)amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-dimethylbutyl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.985088
• LogD (pH = 7.4): 4.9955134
• Log P: 4.9956565
• 摩尔折射率: 126.5656 cm^3
• 极化性: 47.365334 Å^3
• 极化表面积: 98.39 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: 6.0
• LOG S: -6.39
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7