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

• ChemBase编号: 702824
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncnn1CC)C)C(C)(C)C
• Canonical SMILES: CCn1ncnc1C(Nc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C16H24N8/c1-7-24-13(17-9-19-24)10(2)20-12-11-8-18-23(6)14(11)22-15(21-12)16(3,4)5/h8-10H,7H2,1-6H3,(H,20,21,22)
• InChIKey: XYLSIADOQIYSOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6882699
• LogD (pH = 7.4): 2.688392
• Log P: 2.6883936
• 摩尔折射率: 117.9997 cm^3
• 极化性: 35.189663 Å^3
• 极化表面积: 86.34 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: 1.29
• LOG S: -2.7
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5