2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 344024
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n12c(nc(cc1NCC(c1cnccc1)O)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(c2cccnc2)O)n2c(n1)ccn2
• InChI: InChI=1S/C15H17N5O/c1-2-12-8-15(20-14(19-12)5-7-18-20)17-10-13(21)11-4-3-6-16-9-11/h3-9,13,17,21H,2,10H2,1H3
• InChIKey: DVGAKZGUJDIAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-3-yl)ethanol
• 别名: 2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.853073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.866948
• LogD (pH = 7.4): 0.9226428
• Log P: 0.9234135
• 摩尔折射率: 90.8573 cm^3
• 极化性: 30.123398 Å^3
• 极化表面积: 75.34 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: 2
• Log P: 1.13
• LOG S: -0.93
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5