1-cyclopentyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 617013
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-25-19-16(12-22-25)20(24-18(23-19)14-6-8-21-9-7-14)26-10-11-27(17(28)13-26)15-4-2-3-5-15/h6-9,12,15H,2-5,10-11,13H2,1H3
• InChIKey: RXEITARLJZHTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.476976
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0890992
• LogD (pH = 7.4): 2.09115
• Log P: 2.0911763
• 摩尔折射率: 128.0467 cm^3
• 极化性: 40.794853 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.54
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3