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

• ChemBase编号: 388869
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c12c(nc(nc1N1CCN(Cc3nc(on3)C)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H26N8O/c1-13-21-16(24-28-13)12-26-7-9-27(10-8-26)19-15-11-20-25(2)18(15)22-17(23-19)14-5-3-4-6-14/h11,14H,3-10,12H2,1-2H3
• InChIKey: IPDFHHKBTCXLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-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-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 6-cyclopentyl-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): 2.6332078
• LogD (pH = 7.4): 2.7857628
• Log P: 2.788054
• 摩尔折射率: 119.1039 cm^3
• 极化性: 39.987347 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: 0.72
• LOG S: -1.59
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4