4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 786026
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(N3CC(=O)N(CC3)CCc3ccccc3)nc(nc1n(nc2)C)C
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C19H22N6O/c1-14-21-18-16(12-20-23(18)2)19(22-14)25-11-10-24(17(26)13-25)9-8-15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: ZRLIAZUEWLPINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.507622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0791583
• LogD (pH = 7.4): 2.2036383
• Log P: 2.205482
• 摩尔折射率: 112.3713 cm^3
• 极化性: 37.976566 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4