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

• ChemBase编号: 586444
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(no1)CCOC)C(C)(C)C
• Canonical SMILES: COCCc1noc(n1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H23N7O2/c1-16(2,3)15-20-13(10-8-18-23(4)14(10)21-15)17-9-12-19-11(22-25-12)6-7-24-5/h8H,6-7,9H2,1-5H3,(H,17,20,21)
• InChIKey: FCZMWSLDTTUQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-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-tert-butyl-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-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: 15.358965
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4959135
• LogD (pH = 7.4): 2.4960003
• Log P: 2.4960015
• 摩尔折射率: 107.073 cm^3
• 极化性: 35.11324 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: 0.8
• LOG S: -2.4
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7