N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 862839
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12c(c(nc(n1)CCC)NCc1cc(on1)c1occc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2noc(c2)c2ccco2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H18N6O2/c1-3-5-15-20-16(12-10-19-23(2)17(12)21-15)18-9-11-8-14(25-22-11)13-6-4-7-24-13/h4,6-8,10H,3,5,9H2,1-2H3,(H,18,20,21)
• InChIKey: VCIQJICXDXWBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.575195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4047081
• LogD (pH = 7.4): 2.533267
• Log P: 2.5351808
• 摩尔折射率: 105.2026 cm^3
• 极化性: 35.791912 Å^3
• 极化表面积: 94.8 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.94
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6