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

• ChemBase编号: 363668
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: c12c(nc(nc1N1CCN(CCn3ncnc3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN(CC1)CCn1cncn1)C1CCCC1
• InChI: InChI=1S/C19H27N9/c1-25-18-16(12-21-25)19(24-17(23-18)15-4-2-3-5-15)27-9-6-26(7-10-27)8-11-28-14-20-13-22-28/h12-15H,2-11H2,1H3
• InChIKey: RYQOKKHKTQXKEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.12961029
• LogD (pH = 7.4): 1.6840373
• Log P: 1.9400146
• 摩尔折射率: 132.0903 cm^3
• 极化性: 40.78846 Å^3
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0

Provided by Chembridge

• Log P: 0.04
• LOG S: -2.32
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0