6-ethyl-1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 427045
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(c(nc(n1)CC)NCCc1cn(nc1)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NCCc2cnn(c2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-17-23-18(16-12-21-25(2)19(16)24-17)20-10-9-14-11-22-26(13-14)15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,20,23,24)
• InChIKey: BUFQMXSJQBTACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.283121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1727872
• LogD (pH = 7.4): 3.1730452
• Log P: 3.1730485
• 摩尔折射率: 115.3939 cm^3
• 极化性: 38.975365 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.15
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6