4-[(1S,2R)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol

• ChemBase编号: 723691
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]([C@H](c1ccc(cc1)O)O)C)CC
• Canonical SMILES: CCc1cc(N[C@@H]([C@H](c2ccc(cc2)O)O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H24N4O2/c1-5-15-10-17(23-19(21-15)11(2)12(3)22-23)20-13(4)18(25)14-6-8-16(24)9-7-14/h6-10,13,18,20,24-25H,5H2,1-4H3/t13-,18-/m1/s1
• InChIKey: YKORJPGULSCXHD-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol
• IUPAC传统名: 4-[(1S,2R)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol
• 别名: 4-{(1S*,2R*)-2-[(5-ethyl-2,3-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): 2.8985217
• LogD (pH = 7.4): 2.8952353
• Log P: 2.8988872
• 摩尔折射率: 109.0466 cm^3
• 极化性: 36.98658 Å^3
• 极化表面积: 82.68 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: 4
• 质子供体: 3
• Log P: 3.16
• LOG S: -3.8
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5