6-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 401823
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n12c(nc(cc1NCc1nc(nc(c1)O)C)C)cc(n2)C
• Canonical SMILES: Oc1cc(CNc2cc(C)nc3n2nc(c3)C)nc(n1)C
• InChI: InChI=1S/C14H16N6O/c1-8-4-12(20-13(16-8)5-9(2)19-20)15-7-11-6-14(21)18-10(3)17-11/h4-6,15H,7H2,1-3H3,(H,17,18,21)
• InChIKey: JKGVROMRQQWXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2-methylpyrimidin-4-ol
• 别名: 6-{[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.959437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4907912
• LogD (pH = 7.4): 1.4911636
• Log P: 1.4911802
• 摩尔折射率: 90.0772 cm^3
• 极化性: 29.090227 Å^3
• 极化表面积: 88.23 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: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.64
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 3