1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 334471
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(N3CC(c4nc(no4)c4ccccc4)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2onc(n2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H21N7O/c1-13-22-18-16(11-21-26(18)2)19(23-13)27-10-6-9-15(12-27)20-24-17(25-28-20)14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3
• InChIKey: JNGMIQGZVVFXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1,6-dimethyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7758327
• LogD (pH = 7.4): 3.925844
• Log P: 3.9281378
• 摩尔折射率: 129.3826 cm^3
• 极化性: 40.234814 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -5.31
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3