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

• ChemBase编号: 715670
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)COC)C1CCCC1
• Canonical SMILES: COCc1onc(n1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H21N7O2/c1-23-16-11(7-18-23)15(20-14(21-16)10-5-3-4-6-10)17-8-12-19-13(9-24-2)25-22-12/h7,10H,3-6,8-9H2,1-2H3,(H,17,20,21)
• InChIKey: FYMZWYYCPKWLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.606783
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0852437
• LogD (pH = 7.4): 2.0853496
• Log P: 2.085351
• 摩尔折射率: 105.2724 cm^3
• 极化性: 34.472115 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: 0.9
• LOG S: -3.08
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6