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

• ChemBase编号: 514005
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-12-13(2)23-25-17(20-10-16-22-18(11-26-3)27-24-16)9-15(21-19(12)25)14-7-5-4-6-8-14/h4-9,20H,10-11H2,1-3H3
• InChIKey: GISGJJRVZRHFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dimethyl-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): 3.0157492
• LogD (pH = 7.4): 3.016018
• Log P: 3.0160215
• 摩尔折射率: 113.2511 cm^3
• 极化性: 38.91005 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: 2.5
• LOG S: -3.99
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6