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

• ChemBase编号: 684663
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(N(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCN(CC1C)c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H30N6/c1-13(2)25-10-9-24(12-14(25)3)19-16-11-20-23(4)18(16)21-17(22-19)15-7-5-6-8-15/h11,13-15H,5-10,12H2,1-4H3
• InChIKey: OESGCPOAABLZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-isopropyl-2-methylpiperazine
• 别名: 6-cyclopentyl-4-(4-isopropyl-3-methyl-1-piperazinyl)-1-methyl-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): 0.961428
• LogD (pH = 7.4): 2.7523568
• Log P: 3.729217
• 摩尔折射率: 113.51 cm^3
• 极化性: 39.021694 Å^3
• 极化表面积: 50.08 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: 2.18
• LOG S: -2.55
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3