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

• ChemBase编号: 390333
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(N3CC(=O)N(Cc4cc(c(cc4)C)C)CC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCN(C(=O)C2)Cc2ccc(c(c2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O/c1-13-5-6-16(9-14(13)2)11-25-7-8-26(12-18(25)27)20-17-10-21-24(4)19(17)22-15(3)23-20/h5-6,9-10H,7-8,11-12H2,1-4H3
• InChIKey: BKAKZMORPWSPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-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): 2.8044863
• LogD (pH = 7.4): 2.9289527
• Log P: 2.9307961
• 摩尔折射率: 117.6987 cm^3
• 极化性: 39.661026 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.4
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3