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

• ChemBase编号: 655524
• 分子式: C17H25N9
• 平均质量: 355.4407
• 单一同位素质量: 355.22329185
• SMILES: c12c(nc(nc1N1CCN(CCn3ncnc3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)CCn2cncn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N9/c1-3-4-15-21-16-14(11-19-23(16)2)17(22-15)25-8-5-24(6-9-25)7-10-26-13-18-12-20-26/h11-13H,3-10H2,1-2H3
• InChIKey: HXGZGYXFKOZPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-methyl-6-propyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.3626711
• LogD (pH = 7.4): 1.1963686
• Log P: 1.4535482
• 摩尔折射率: 124.717 cm^3
• 极化性: 37.835983 Å^3
• 极化表面积: 80.79 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.04
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 6