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

• ChemBase编号: 318352
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c12c(nc(nc1N(Cc1cc(no1)c1cnccc1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2onc(c2)c2cccnc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O2/c1-24(10-13-7-15(23-27-13)12-5-4-6-19-8-12)17-14-9-20-25(2)18(14)22-16(21-17)11-26-3/h4-9H,10-11H2,1-3H3
• InChIKey: CLBICYGMLQYYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N,1-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-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): 1.8039805
• LogD (pH = 7.4): 1.820616
• Log P: 1.8208327
• 摩尔折射率: 112.2653 cm^3
• 极化性: 38.782192 Å^3
• 极化表面积: 94.99 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: 7
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.95
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6