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

• ChemBase编号: 588964
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n12c(nc(cc1NCC(c1cnccc1)O)c1ccccc1)ccn2
• Canonical SMILES: OC(c1cccnc1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-17(15-7-4-9-20-12-15)13-21-19-11-16(14-5-2-1-3-6-14)23-18-8-10-22-24(18)19/h1-12,17,21,25H,13H2
• InChIKey: ISHQQZJTODRSMO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.0681264
• LogD (pH = 7.4): 2.1238127
• Log P: 2.1245832
• 摩尔折射率: 106.4031 cm^3
• 极化性: 37.477684 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: 1.96
• LOG S: -1.99
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5