6-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrimidin-4-ol

• ChemBase编号: 369308
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c12c(c(nc(n2)C)NCc2cc(ncn2)O)c(nn1C)C
• Canonical SMILES: Oc1ncnc(c1)CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C13H15N7O/c1-7-11-12(14-5-9-4-10(21)16-6-15-9)17-8(2)18-13(11)20(3)19-7/h4,6H,5H2,1-3H3,(H,14,17,18)(H,15,16,21)
• InChIKey: KSIFIFFWTPHROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrimidin-4-ol
• IUPAC传统名: 6-[({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrimidin-4-ol
• 别名: 6-{[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.683325
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9482236
• LogD (pH = 7.4): 0.9484861
• Log P: 0.9485117
• 摩尔折射率: 90.6783 cm^3
• 极化性: 28.899878 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.7
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3