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

• ChemBase编号: 444110
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(N3CC(=O)N(Cc4ccc(cc4)C)CC3)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2CCN(C(=O)C2)Cc2ccc(cc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O/c1-4-17-22-19-16(11-21-24(19)3)20(23-17)26-10-9-25(18(27)13-26)12-15-7-5-14(2)6-8-15/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: QWPWZNSSXSRIPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.463484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9915524
• LogD (pH = 7.4): 3.0787258
• Log P: 3.0799592
• 摩尔折射率: 117.2844 cm^3
• 极化性: 39.737873 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: 0.71
• LOG S: -2.46
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4