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

• ChemBase编号: 463928
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n12c(nc(cc1NCCc1nc(no1)COC)c1ccccc1)cc(n2)C
• Canonical SMILES: COCc1noc(n1)CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-13-10-18-21-15(14-6-4-3-5-7-14)11-17(25(18)23-13)20-9-8-19-22-16(12-26-2)24-27-19/h3-7,10-11,20H,8-9,12H2,1-2H3
• InChIKey: MWUHNOUXQOPQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-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): 2.7066696
• LogD (pH = 7.4): 2.7069907
• Log P: 2.7069948
• 摩尔折射率: 112.9093 cm^3
• 极化性: 38.91373 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: 2.34
• LOG S: -3.85
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7