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

• ChemBase编号: 662534
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C19H22N6O/c1-12-7-13(2)9-15(8-12)25-6-5-24(10-16(25)26)19-17-14(3)22-23(4)18(17)20-11-21-19/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: KBRLZNIYYMBENU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342714
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6059637
• LogD (pH = 7.4): 2.305594
• Log P: 2.329476
• 摩尔折射率: 112.8308 cm^3
• 极化性: 37.810146 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.27
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2