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

• ChemBase编号: 441047
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12nc(nc(c1cnn2C)NCc1noc(c1)CC(C)C)C(C)(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C18H26N6O/c1-11(2)7-13-8-12(23-25-13)9-19-15-14-10-20-24(6)16(14)22-17(21-15)18(3,4)5/h8,10-11H,7,9H2,1-6H3,(H,19,21,22)
• InChIKey: DYOVEAFNYOXCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-[(5-isobutyl-3-isoxazolyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.533953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.031151
• LogD (pH = 7.4): 4.0312424
• Log P: 4.0312433
• 摩尔折射率: 111.0958 cm^3
• 极化性: 37.085 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6