N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 821987
• 分子式: C19H20FN7O
• 平均质量: 381.4068032
• 单一同位素质量: 381.17133652
• SMILES: c12c(nc(nc1N(Cc1cn(nc1)c1ccc(cc1)F)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2cnn(c2)c2ccc(cc2)F)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H20FN7O/c1-25(10-13-8-22-27(11-13)15-6-4-14(20)5-7-15)18-16-9-21-26(2)19(16)24-17(23-18)12-28-3/h4-9,11H,10,12H2,1-3H3
• InChIKey: MMJMBWDLXRNBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-6-(methoxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8121867
• LogD (pH = 7.4): 2.8129613
• Log P: 2.8129714
• 摩尔折射率: 116.9166 cm^3
• 极化性: 39.48281 Å^3
• 极化表面积: 73.89 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.28
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6