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

• ChemBase编号: 712868
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(n(nc2C)C)nc(nc1N1CC(=O)N(c2cc(cc(c2)C)C)CC1)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C20H24N6O/c1-12-8-13(2)10-16(9-12)26-7-6-25(11-17(26)27)20-18-14(3)23-24(5)19(18)21-15(4)22-20/h8-10H,6-7,11H2,1-5H3
• InChIKey: BVMVCXZMHVOPGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342708
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9692194
• LogD (pH = 7.4): 3.0560315
• Log P: 3.057259
• 摩尔折射率: 117.4552 cm^3
• 极化性: 39.571907 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: 1.18
• LOG S: -2.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2