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

• ChemBase编号: 681701
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(N3CC(=O)NCC3)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C18H20N6O/c1-23-17-14(11-20-23)18(24-10-9-19-16(25)12-24)22-15(21-17)8-7-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H,19,25)
• InChIKey: JJDNUBCZMHKTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 4-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• 别名: 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: 13.765802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1078951
• LogD (pH = 7.4): 2.1948805
• Log P: 2.1961112
• 摩尔折射率: 107.4299 cm^3
• 极化性: 36.06046 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -0.86
• LOG S: -2.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4