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

• ChemBase编号: 777824
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(nc(n1)C)n(nc2)C)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C20H24N6O/c1-13-6-5-7-16(10-13)12-25-8-9-26(14(2)20(25)27)19-17-11-21-24(4)18(17)22-15(3)23-19/h5-7,10-11,14H,8-9,12H2,1-4H3
• InChIKey: QNBWWRNBPLIJJM-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}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.643373
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9553366
• LogD (pH = 7.4): 2.9554832
• Log P: 2.955485
• 摩尔折射率: 117.1514 cm^3
• 极化性: 39.738136 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: 0.67
• LOG S: -2.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3