N-(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-N-ethylacetamide

• ChemBase编号: 839924
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(N3CC(N(C(=O)C)CC)CC3)nc(nc1n(nc2)C)C
• Canonical SMILES: CCN(C1CCN(C1)c1nc(C)nc2c1cnn2C)C(=O)C
• InChI: InChI=1S/C15H22N6O/c1-5-21(11(3)22)12-6-7-20(9-12)15-13-8-16-19(4)14(13)17-10(2)18-15/h8,12H,5-7,9H2,1-4H3
• InChIKey: QXLJLGYLFBLVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-N-ethylacetamide
• IUPAC传统名: N-(1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-N-ethylacetamide
• 别名: N-[1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinyl]-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6495369
• LogD (pH = 7.4): 0.79714555
• Log P: 0.7993954
• 摩尔折射率: 96.878 cm^3
• 极化性: 32.07897 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3