N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 493415
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c12c(c(nc(n1)C)NCc1nc(on1)Cc1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NCc2noc(n2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H17N7O/c1-11-20-16(13-9-19-24(2)17(13)21-11)18-10-14-22-15(25-23-14)8-12-6-4-3-5-7-12/h3-7,9H,8,10H2,1-2H3,(H,18,20,21)
• InChIKey: MYIKDVFDKHNLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.658465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3755243
• LogD (pH = 7.4): 2.5623698
• Log P: 2.5653627
• 摩尔折射率: 106.9397 cm^3
• 极化性: 34.76549 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.62
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5