(2R)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-phenylethan-1-ol

• ChemBase编号: 761330
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H](c1ccccc1)CO)CC
• Canonical SMILES: CCc1cc(N[C@H](c2ccccc2)CO)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H22N4O/c1-4-15-10-17(22-18(19-15)12(2)13(3)21-22)20-16(11-23)14-8-6-5-7-9-14/h5-10,16,20,23H,4,11H2,1-3H3/t16-/m0/s1
• InChIKey: QPTAKHSTPCWQBJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-phenylethan-1-ol
• IUPAC传统名: (2R)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-phenylethanol
• 别名: (2R)-2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 15.013192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7855597
• LogD (pH = 7.4): 2.7858734
• Log P: 2.7858775
• 摩尔折射率: 102.6469 cm^3
• 极化性: 34.540634 Å^3
• 极化表面积: 62.45 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.29
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5