N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 616559
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c12nc(nc(c1cnn2C)NCc1n(cnn1)C1CCCCC1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2nncn2C2CCCCC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H26N8/c1-12(2)16-22-17(14-9-21-25(3)18(14)23-16)19-10-15-24-20-11-26(15)13-7-5-4-6-8-13/h9,11-13H,4-8,10H2,1-3H3,(H,19,22,23)
• InChIKey: DAUYWFTXJLIIRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.831315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2718737
• LogD (pH = 7.4): 2.2721093
• Log P: 2.2721121
• 摩尔折射率: 115.2606 cm^3
• 极化性: 38.151775 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: 2.12
• LOG S: -3.6
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5