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

• ChemBase编号: 648984
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(nc(nc1N1CCN(c3c(cncc3)C)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)c2ccncc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7/c1-4-16-21-17-14(12-20-23(17)3)18(22-16)25-9-7-24(8-10-25)15-5-6-19-11-13(15)2/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: XFYZPNKJQKDIRY-UHFFFAOYSA-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-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)piperazine
• 别名: 6-ethyl-1-methyl-4-[4-(3-methyl-4-pyridinyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7981238
• LogD (pH = 7.4): 1.9661527
• Log P: 2.9140425
• 摩尔折射率: 111.3323 cm^3
• 极化性: 36.927612 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3