6-ethyl-N-[4-(furan-2-yl)butan-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 850871
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(c(nc(n1)CC)NC(CCc1occc1)C)cnn2C
• Canonical SMILES: CCc1nc(NC(CCc2ccco2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N5O/c1-4-14-19-15(13-10-17-21(3)16(13)20-14)18-11(2)7-8-12-6-5-9-22-12/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,19,20)
• InChIKey: WXMTUEXSLGZKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[4-(furan-2-yl)butan-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[4-(furan-2-yl)butan-2-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-[3-(2-furyl)-1-methylpropyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.843842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7703686
• LogD (pH = 7.4): 2.916904
• Log P: 2.9191358
• 摩尔折射率: 98.5969 cm^3
• 极化性: 32.444466 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.87
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6