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

• ChemBase编号: 616911
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc(no1)c1cnccc1)C)C(C)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H20N8O/c1-10(2)14-22-16(13-9-20-26(4)17(13)23-14)21-11(3)18-24-15(25-27-18)12-6-5-7-19-8-12/h5-11H,1-4H3,(H,21,22,23)
• InChIKey: TVAWWTPHGRBZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.934918
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.073053
• LogD (pH = 7.4): 3.07887
• Log P: 3.078945
• 摩尔折射率: 124.5429 cm^3
• 极化性: 38.316612 Å^3
• 极化表面积: 107.44 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: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5