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

• ChemBase编号: 783241
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(no1)CCOC)C1CCCC1
• Canonical SMILES: COCCc1noc(n1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H23N7O2/c1-24-17-12(9-19-24)16(21-15(22-17)11-5-3-4-6-11)18-10-14-20-13(23-26-14)7-8-25-2/h9,11H,3-8,10H2,1-2H3,(H,18,21,22)
• InChIKey: FGBLSBRYSUPXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369482
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2760253
• LogD (pH = 7.4): 2.27613
• Log P: 2.2761314
• 摩尔折射率: 109.9718 cm^3
• 极化性: 36.229515 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.72
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7