N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 546213
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n12c(nc(cc1NCCc1nc(on1)C1OCCC1)c1ccccc1)ccn2
• Canonical SMILES: C1COC(C1)c1onc(n1)CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-2-5-14(6-3-1)15-13-19(26-18(23-15)9-11-22-26)21-10-8-17-24-20(28-25-17)16-7-4-12-27-16/h1-3,5-6,9,11,13,16,21H,4,7-8,10,12H2
• InChIKey: BGRSSXRCVZPOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-phenyl-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0560129
• LogD (pH = 7.4): 3.0560517
• Log P: 3.0560522
• 摩尔折射率: 115.6041 cm^3
• 极化性: 40.106678 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.41
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6