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

• ChemBase编号: 829280
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(nc(nc1N(Cc1cc(no1)c1ncccc1)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2onc(c2)c2ccccn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-4-16-21-17(13-10-20-25(3)18(13)22-16)24(2)11-12-9-15(23-26-12)14-7-5-6-8-19-14/h5-10H,4,11H2,1-3H3
• InChIKey: XXLJOXKGWHACML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N,1-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N,1-dimethyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-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): 2.984597
• LogD (pH = 7.4): 3.085041
• Log P: 3.0864856
• 摩尔折射率: 110.0668 cm^3
• 极化性: 38.01441 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.07
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5