1-cyclohexyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 702381
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(C3c4c(n(nc4)C4CCCCC4)NC(=O)C3)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1cnn2c1nc(C)cc2C)C1CCCCC1
• InChI: InChI=1S/C20H24N6O/c1-12-8-13(2)25-19(23-12)16(10-21-25)15-9-18(27)24-20-17(15)11-22-26(20)14-6-4-3-5-7-14/h8,10-11,14-15H,3-7,9H2,1-2H3,(H,24,27)
• InChIKey: PAMMYQBPFWKJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclohexyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclohexyl-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.236411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2644458
• LogD (pH = 7.4): 2.2645202
• Log P: 2.2645218
• 摩尔折射率: 125.4572 cm^3
• 极化性: 38.558548 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2