5-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 821603
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n12c(nc(cc1NCCc1nc(no1)c1ccccc1)COC)ccn2
• Canonical SMILES: COCc1cc(NCCc2onc(n2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H18N6O2/c1-25-12-14-11-16(24-15(21-14)7-10-20-24)19-9-8-17-22-18(23-26-17)13-5-3-2-4-6-13/h2-7,10-11,19H,8-9,12H2,1H3
• InChIKey: JAXSAOQSDBWOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-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): 2.5062318
• LogD (pH = 7.4): 2.5062666
• Log P: 2.506267
• 摩尔折射率: 118.9318 cm^3
• 极化性: 36.490784 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.86
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7