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

• ChemBase编号: 696101
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(c(nc(n1)CC)NCCc1nc(no1)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NCCc2onc(n2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-3-14-21-17(13-11-20-25(2)18(13)22-14)19-10-9-15-23-16(24-26-15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,21,22)
• InChIKey: HXIKQMUREMFPKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.041746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4421213
• LogD (pH = 7.4): 3.4423325
• Log P: 3.4423351
• 摩尔折射率: 122.3308 cm^3
• 极化性: 37.2811 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6