N,1-dimethyl-6-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 646887
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(nc(nc1N(Cc1nc(no1)c1ccncc1)C)C(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N8O/c1-11(2)15-22-17(13-9-20-26(4)18(13)23-15)25(3)10-14-21-16(24-27-14)12-5-7-19-8-6-12/h5-9,11H,10H2,1-4H3
• InChIKey: DQZXRWIZCOPNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N,1-dimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1311686
• LogD (pH = 7.4): 3.1992998
• Log P: 3.2002406
• 摩尔折射率: 124.2838 cm^3
• 极化性: 38.315067 Å^3
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.9
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5