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

• ChemBase编号: 355931
• 分子式: C16H16N8O2
• 平均质量: 352.35064
• 单一同位素质量: 352.13962179
• SMILES: c12c(c(nc(n1)COC)NCc1nc(no1)c1cnccc1)cnn2C
• Canonical SMILES: COCc1nc(NCc2onc(n2)c2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H16N8O2/c1-24-16-11(7-19-24)15(20-12(21-16)9-25-2)18-8-13-22-14(23-26-13)10-4-3-5-17-6-10/h3-7H,8-9H2,1-2H3,(H,18,20,21)
• InChIKey: RSUCWZSRWILDGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0580845
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.132484
• LogD (pH = 7.4): 1.1391621
• Log P: 1.1392479
• 摩尔折射率: 117.301 cm^3
• 极化性: 35.436386 Å^3
• 极化表面积: 116.67 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: 8
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 116.67 Å^2
• 可自由旋转的化学键: 6