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

• ChemBase编号: 533372
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(c(nc(n1)CCC)NCCCc1c(onc1C)C)cnn2C
• Canonical SMILES: CCCc1nc(NCCCc2c(C)noc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6O/c1-5-7-15-20-16(14-10-19-23(4)17(14)21-15)18-9-6-8-13-11(2)22-24-12(13)3/h10H,5-9H2,1-4H3,(H,18,20,21)
• InChIKey: FAHWUJDOQBVCMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.553583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.839408
• LogD (pH = 7.4): 2.8396804
• Log P: 2.839684
• 摩尔折射率: 107.4174 cm^3
• 极化性: 35.09451 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.93
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7