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

• ChemBase编号: 345304
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2c(n(nc2C)C)ncn1)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H24N6O/c1-10(2)8-21-6-7-22(12(4)16(21)23)15-13-11(3)19-20(5)14(13)17-9-18-15/h9-10,12H,6-8H2,1-5H3
• InChIKey: RBWNAZOHBDVQQA-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}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-isobutyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.690529
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7495977
• LogD (pH = 7.4): 1.4349021
• Log P: 1.4577423
• 摩尔折射率: 101.2089 cm^3
• 极化性: 33.915154 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: 0.81
• LOG S: -3.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3