methyl 3-(furan-2-amido)-5-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 504790
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1cn(nc1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cnn(c1)C
• InChI: InChI=1S/C24H28N6O4/c1-15(2)7-8-30-21(24(32)33-4)20(28-23(31)19-6-5-9-34-19)18-10-17(13-26-22(18)30)25-11-16-12-27-29(3)14-16/h5-6,9-10,12-15,25H,7-8,11H2,1-4H3,(H,28,31)
• InChIKey: HLVWYSCFNVIXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-{[(1-methylpyrazol-4-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-(3-methylbutyl)-5-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.551036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3989694
• LogD (pH = 7.4): 3.4069788
• Log P: 3.4071124
• 摩尔折射率: 141.7961 cm^3
• 极化性: 48.187626 Å^3
• 极化表面积: 116.21 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: 8
• 质子供体: 2
• Log P: 3.79
• LOG S: -7.07
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 8