6-ethyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 444166
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(c(nc(n1)CC)NC(c1cn(nc1)C)CC)cnn2C
• Canonical SMILES: CCc1nc(NC(c2cnn(c2)C)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7/c1-5-12(10-7-16-21(3)9-10)18-14-11-8-17-22(4)15(11)20-13(6-2)19-14/h7-9,12H,5-6H2,1-4H3,(H,18,19,20)
• InChIKey: HAFSAILAWHVYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-[1-(1-methylpyrazol-4-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.834473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0151362
• LogD (pH = 7.4): 2.1488717
• Log P: 2.1508763
• 摩尔折射率: 110.1234 cm^3
• 极化性: 32.380875 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.41
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5