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

• ChemBase编号: 710592
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(nc(cc1N1CCC(c3nc(nc(c3)O)C)CC1)C)cc(n2)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C18H22N6O/c1-11-9-18(24-16(19-11)8-12(2)22-24)23-6-4-14(5-7-23)15-10-17(25)21-13(3)20-15/h8-10,14H,4-7H2,1-3H3,(H,20,21,25)
• InChIKey: YVIMVPCTFFPOIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6703718
• LogD (pH = 7.4): 2.6707861
• Log P: 2.6707935
• 摩尔折射率: 106.6093 cm^3
• 极化性: 35.63864 Å^3
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 2