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

• ChemBase编号: 564112
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c12c(nc(nc1N1CCN(Cc3ccncc3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN(CC1)Cc1ccncc1)C1CCCC1
• InChI: InChI=1S/C21H27N7/c1-26-20-18(14-23-26)21(25-19(24-20)17-4-2-3-5-17)28-12-10-27(11-13-28)15-16-6-8-22-9-7-16/h6-9,14,17H,2-5,10-13,15H2,1H3
• InChIKey: KDMFSJYSHZCKIG-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-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-4-ylmethyl)piperazine
• 别名: 6-cyclopentyl-1-methyl-4-[4-(4-pyridinylmethyl)-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): 1.2696824
• LogD (pH = 7.4): 2.8085399
• Log P: 3.0505178
• 摩尔折射率: 122.3795 cm^3
• 极化性: 42.18851 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -0.34
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4