1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 530169
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c12c(nc(nc1N1CCN(Cc3nc(on3)C)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H26N8O/c1-12-20-14(23-27-12)11-25-6-8-26(9-7-25)16-13-10-19-24(5)15(13)21-17(22-16)18(2,3)4/h10H,6-9,11H2,1-5H3
• InChIKey: XERYJTHNACEACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 6-tert-butyl-1-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.855513
• LogD (pH = 7.4): 3.0056674
• Log P: 3.007924
• 摩尔折射率: 116.2051 cm^3
• 极化性: 38.871696 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.28
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4