2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethan-1-ol

• ChemBase编号: 830912
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n12c(nc(cc1NCC(c1ccncc1)O)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC(c1ccncc1)O)C
• InChI: InChI=1S/C15H17N5O/c1-10-7-14(20-15(18-10)8-11(2)19-20)17-9-13(21)12-3-5-16-6-4-12/h3-8,13,17,21H,9H2,1-2H3
• InChIKey: MKKKZASOOVFPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethan-1-ol
• IUPAC传统名: 2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethanol
• 别名: 2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-pyridin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 13.93996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25116614
• LogD (pH = 7.4): 0.3527412
• Log P: 0.35424784
• 摩尔折射率: 90.8219 cm^3
• 极化性: 30.044632 Å^3
• 极化表面积: 75.34 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: 2
• Log P: 1.06
• LOG S: -0.87
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4