6-cyclopentyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 428425
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12nc(nc(c1cnn2C)NC(c1onc(c1)CC)C)C1CCCC1
• Canonical SMILES: CCc1noc(c1)C(Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H24N6O/c1-4-13-9-15(25-23-13)11(2)20-17-14-10-19-24(3)18(14)22-16(21-17)12-7-5-6-8-12/h9-12H,4-8H2,1-3H3,(H,20,21,22)
• InChIKey: PNFJHDCGJAMTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[1-(3-ethylisoxazol-5-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.776442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4100718
• LogD (pH = 7.4): 3.4101772
• Log P: 3.4101787
• 摩尔折射率: 109.2082 cm^3
• 极化性: 36.35884 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.91
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5