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

• ChemBase编号: 519657
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(on1)C1OCCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2noc(n2)C2CCCO2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O2/c1-3-5-12-19-14(10-8-18-23(2)15(10)20-12)17-9-13-21-16(25-22-13)11-6-4-7-24-11/h8,11H,3-7,9H2,1-2H3,(H,17,19,20)
• InChIKey: YFERTNFQZVGYHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.632926
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0222993
• LogD (pH = 7.4): 2.1468248
• Log P: 2.1486697
• 摩尔折射率: 105.1854 cm^3
• 极化性: 34.472214 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.27
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6