1-phenyl-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

• ChemBase编号: 704492
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n12c(nc(cc1NCC(c1ccccc1)O)C(C)C)ccn2
• Canonical SMILES: OC(c1ccccc1)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H20N4O/c1-12(2)14-10-17(21-16(20-14)8-9-19-21)18-11-15(22)13-6-4-3-5-7-13/h3-10,12,15,18,22H,11H2,1-2H3
• InChIKey: KRWNVWMDYLUTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol
• IUPAC传统名: 2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-phenylethanol
• 别名: 2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.104457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.684026
• LogD (pH = 7.4): 2.6840715
• Log P: 2.6840723
• 摩尔折射率: 97.5887 cm^3
• 极化性: 32.85796 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: 2.97
• LOG S: -3.9
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5