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

• ChemBase编号: 570506
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n12c(nc(cc1NCc1nc(on1)C1OCCC1)c1ccccc1)ccn2
• Canonical SMILES: C1COC(C1)c1onc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-2-5-13(6-3-1)14-11-18(25-17(22-14)8-9-21-25)20-12-16-23-19(27-24-16)15-7-4-10-26-15/h1-3,5-6,8-9,11,15,20H,4,7,10,12H2
• InChIKey: CDNIWYLWXKZVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-phenyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}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): 2.8652332
• LogD (pH = 7.4): 2.8652713
• Log P: 2.8652718
• 摩尔折射率: 110.9047 cm^3
• 极化性: 38.34379 Å^3
• 极化表面积: 90.37 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 5