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

• ChemBase编号: 479611
• 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)C)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: O=C1CN(CCN1C)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H22N6O/c1-23-10-11-25(13-17(23)26)19-15-12-20-24(2)18(15)21-16(22-19)9-8-14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: HHAYONZSCRWBTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.544893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3435047
• LogD (pH = 7.4): 2.4304678
• Log P: 2.431698
• 摩尔折射率: 112.3266 cm^3
• 极化性: 37.900425 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