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

• ChemBase编号: 645674
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n12c(nc(cc1NCc1nc(no1)COC)c1ccccc1)cc(n2)C
• Canonical SMILES: COCc1noc(n1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H18N6O2/c1-12-8-17-20-14(13-6-4-3-5-7-13)9-16(24(17)22-12)19-10-18-21-15(11-25-2)23-26-18/h3-9,19H,10-11H2,1-2H3
• InChIKey: VZQVCJXNFDZWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5-phenylpyrazolo[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): 2.5158923
• LogD (pH = 7.4): 2.5162103
• Log P: 2.5162146
• 摩尔折射率: 108.2099 cm^3
• 极化性: 37.150425 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: 2.04
• LOG S: -3.5
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6