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

• ChemBase编号: 761751
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12c(nc(nc1N1CCN(CC3OCCC3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN(CC1)CC1CCCO1)C1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-24-19-17(13-21-24)20(23-18(22-19)15-5-2-3-6-15)26-10-8-25(9-11-26)14-16-7-4-12-27-16/h13,15-16H,2-12,14H2,1H3
• InChIKey: KUZMDQBAUZEVCV-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-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxolan-2-ylmethyl)piperazine
• 别名: 6-cyclopentyl-1-methyl-4-[4-(tetrahydro-2-furanylmethyl)-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): 0.8013952
• LogD (pH = 7.4): 2.4767833
• Log P: 2.8751621
• 摩尔折射率: 118.1785 cm^3
• 极化性: 40.826553 Å^3
• 极化表面积: 59.31 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: 0.81
• LOG S: -1.58
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4