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

• ChemBase编号: 724567
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n12c(nc(cc1NCC(c1ccncc1)O)c1c(F)cccc1)ccn2
• Canonical SMILES: OC(c1ccncc1)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H16FN5O/c20-15-4-2-1-3-14(15)16-11-19(25-18(24-16)7-10-23-25)22-12-17(26)13-5-8-21-9-6-13/h1-11,17,22,26H,12H2
• InChIKey: ILZNRMCLRNEMOP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.1645534
• LogD (pH = 7.4): 2.2657828
• Log P: 2.267285
• 摩尔折射率: 106.6195 cm^3
• 极化性: 37.119904 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: 2.47
• LOG S: -2.56
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5