N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 635867
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12c(nc(nc1N(Cc1cc3c(non3)cc1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2ccc3c(c2)non3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17N7O2/c1-22(8-10-4-5-12-13(6-10)21-25-20-12)15-11-7-17-23(2)16(11)19-14(18-15)9-24-3/h4-7H,8-9H2,1-3H3
• InChIKey: FVKDAWCQBNYUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1924832
• LogD (pH = 7.4): 2.1932302
• Log P: 2.1932397
• 摩尔折射率: 104.4153 cm^3
• 极化性: 35.391384 Å^3
• 极化表面积: 94.99 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: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.67
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5