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

• ChemBase编号: 832804
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c12c(c(nc(n1)COC)NCCc1nc(no1)c1ncccc1)cnn2C
• Canonical SMILES: COCc1nc(NCCc2onc(n2)c2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H18N8O2/c1-25-17-11(9-20-25)15(21-13(22-17)10-26-2)19-8-6-14-23-16(24-27-14)12-5-3-4-7-18-12/h3-5,7,9H,6,8,10H2,1-2H3,(H,19,21,22)
• InChIKey: TVDRWRATPXNFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.53479
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7171311
• LogD (pH = 7.4): 1.7171413
• Log P: 1.7171414
• 摩尔折射率: 121.6284 cm^3
• 极化性: 37.202293 Å^3
• 极化表面积: 116.67 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: 8
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.43
• 极化表面积: 116.67 Å^2
• 可自由旋转的化学键: 7