1-(3,5-dimethylphenyl)-4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 353060
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(N3CC(=O)N(c4cc(cc(c4)C)C)CC3)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2CCN(C(=O)C2)c2cc(C)cc(c2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O/c1-5-17-22-19-16(11-21-24(19)4)20(23-17)25-6-7-26(18(27)12-25)15-9-13(2)8-14(3)10-15/h8-11H,5-7,12H2,1-4H3
• InChIKey: XQLGQWNEVHPANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-piperazinone

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.342713
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4171581
• LogD (pH = 7.4): 3.5042684
• Log P: 3.505501
• 摩尔折射率: 117.4906 cm^3
• 极化性: 39.65134 Å^3
• 极化表面积: 67.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.92
• 极化表面积: 67.15 Å^2