4-[(1S,2R)-2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol

• ChemBase编号: 754494
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n12c(nc(cc1N[C@@H]([C@H](c1ccc(cc1)O)O)C)C)cc(n2)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)Nc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C17H20N4O2/c1-10-8-16(21-15(18-10)9-11(2)20-21)19-12(3)17(23)13-4-6-14(22)7-5-13/h4-9,12,17,19,22-23H,1-3H3/t12-,17-/m1/s1
• InChIKey: DRHZHFXDTUSYGA-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R)-2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol
• IUPAC传统名: 4-[(1S,2R)-2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol
• 别名: 4-{(1S*,2R*)-2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-hydroxypropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.471365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6844991
• LogD (pH = 7.4): 1.6812773
• Log P: 1.68493
• 摩尔折射率: 99.3785 cm^3
• 极化性: 33.388184 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -2.75
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 4