N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 771506
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c12c(nc(nc1N(Cc1nc(no1)c1ccc(cc1)OC)C)C)n(nc2)C
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C18H19N7O2/c1-11-20-17(14-9-19-25(3)18(14)21-11)24(2)10-15-22-16(23-27-15)12-5-7-13(26-4)8-6-12/h5-9H,10H2,1-4H3
• InChIKey: NFALLHNLCSHREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9122038
• LogD (pH = 7.4): 3.050213
• Log P: 3.052292
• 摩尔折射率: 123.7025 cm^3
• 极化性: 38.046555 Å^3
• 极化表面积: 94.99 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: 7
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.95
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5