(1S,2S)-1-phenyl-2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propane-1,3-diol

• ChemBase编号: 633590
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H]([C@H](c1ccccc1)O)CO)C
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-9-16(22-18(19-11)12(2)13(3)21-22)20-15(10-23)17(24)14-7-5-4-6-8-14/h4-9,15,17,20,23-24H,10H2,1-3H3/t15-,17-/m0/s1
• InChIKey: VXQNWSSHVYUHEA-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-1-phenyl-2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propane-1,3-diol
• IUPAC传统名: (1S,2S)-1-phenyl-2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propane-1,3-diol
• 别名: (1S,2S)-1-phenyl-2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 13.766844
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.454682
• LogD (pH = 7.4): 1.4550024
• Log P: 1.4550067
• 摩尔折射率: 103.9825 cm^3
• 极化性: 35.163315 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: 2.82
• LOG S: -3.99
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5