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

• ChemBase编号: 409763
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12nc(nc(c1cnn2C)NC(c1onc(c1)CC)C)C(C)(C)C
• Canonical SMILES: CCc1noc(c1)C(Nc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-7-11-8-13(24-22-11)10(2)19-14-12-9-18-23(6)15(12)21-16(20-14)17(3,4)5/h8-10H,7H2,1-6H3,(H,19,20,21)
• InChIKey: UFTOCROXOSLBPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6299596
• LogD (pH = 7.4): 3.6300476
• Log P: 3.6300488
• 摩尔折射率: 106.3094 cm^3
• 极化性: 35.2439 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: 2.27
• LOG S: -3.53
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5