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

• ChemBase编号: 325963
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c12c(c(nc(n1)CCC)NCc1noc(c1)c1ccc(cc1)F)cnn2C
• Canonical SMILES: CCCc1nc(NCc2noc(c2)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H19FN6O/c1-3-4-17-23-18(15-11-22-26(2)19(15)24-17)21-10-14-9-16(27-25-14)12-5-7-13(20)8-6-12/h5-9,11H,3-4,10H2,1-2H3,(H,21,23,24)
• InChIKey: HDCJAYZVAIXQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl}-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[5-(4-fluorophenyl)-3-isoxazolyl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.575268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.496073
• LogD (pH = 7.4): 3.6246417
• Log P: 3.6265554
• 摩尔折射率: 113.0281 cm^3
• 极化性: 38.56084 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.61
• LOG S: -4.1
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6