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

• ChemBase编号: 444526
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(nn(c1)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1cn(nc1C)C
• InChI: InChI=1S/C24H28N6O4/c1-14(2)11-30-21(24(32)33-5)20(27-23(31)16-6-7-34-13-16)19-8-18(10-26-22(19)30)25-9-17-12-29(4)28-15(17)3/h6-8,10,12-14,25H,9,11H2,1-5H3,(H,27,31)
• InChIKey: KAYDPUPMNSXFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2431347
• LogD (pH = 7.4): 3.2517476
• Log P: 3.2518666
• 摩尔折射率: 141.8321 cm^3
• 极化性: 48.1066 Å^3
• 极化表面积: 116.21 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: 8
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.7
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 7