N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 551160
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12nc(nc(c1cnn2C)NCC1(N(C)C)CCOCC1)C(C)C
• Canonical SMILES: CN(C1(CCOCC1)CNc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C17H28N6O/c1-12(2)14-20-15(13-10-19-23(5)16(13)21-14)18-11-17(22(3)4)6-8-24-9-7-17/h10,12H,6-9,11H2,1-5H3,(H,18,20,21)
• InChIKey: NPBQBEPLTKAHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.240784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.002085
• LogD (pH = 7.4): -0.5239145
• Log P: 1.4355205
• 摩尔折射率: 108.6233 cm^3
• 极化性: 36.758877 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.62
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5