1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 725643
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(nc(nc1N1CCN(CC1)C/C=C/c1ccccc1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)C/C=C/c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H26N6/c1-3-19-23-20-18(16-22-25(20)2)21(24-19)27-14-12-26(13-15-27)11-7-10-17-8-5-4-6-9-17/h4-10,16H,3,11-15H2,1-2H3/b10-7+
• InChIKey: YFNKNPJIXSKQPQ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 6-ethyl-1-methyl-4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2431617
• LogD (pH = 7.4): 3.816107
• Log P: 4.085019
• 摩尔折射率: 122.8807 cm^3
• 极化性: 41.827366 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.04
• LOG S: -2.58
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5