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

• ChemBase编号: 638284
• 分子式: C12H16N8O
• 平均质量: 288.30844
• 单一同位素质量: 288.14470717
• SMILES: c12c(c(nc(n1)COC)NCc1nc([nH]n1)C)cnn2C
• Canonical SMILES: COCc1nc(NCc2n[nH]c(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H16N8O/c1-7-15-9(19-18-7)5-13-11-8-4-14-20(2)12(8)17-10(16-11)6-21-3/h4H,5-6H2,1-3H3,(H,13,16,17)(H,15,18,19)
• InChIKey: SEWBGYBFJJJJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045482
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.372152
• LogD (pH = 7.4): 0.3641527
• Log P: 0.37360823
• 摩尔折射率: 90.9166 cm^3
• 极化性: 28.648039 Å^3
• 极化表面积: 106.43 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: 2
• Log P: -0.85
• LOG S: -1.89
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 5