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

• ChemBase编号: 534437
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12c(N3CC(Cc4nc(on4)CC)OCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C16H21N7O2/c1-4-14-20-13(21-25-14)7-11-9-23(5-6-24-11)16-12-8-17-22(3)15(12)18-10(2)19-16/h8,11H,4-7,9H2,1-3H3
• InChIKey: ZLLUOXZXFXUNFJ-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}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-1,6-dimethyl-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): 1.8722019
• LogD (pH = 7.4): 2.010816
• Log P: 2.0129058
• 摩尔折射率: 104.5236 cm^3
• 极化性: 34.325172 Å^3
• 极化表面积: 94.99 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: -0.96
• LOG S: -3.39
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4