4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-phenylpiperazin-2-one

• ChemBase编号: 605918
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C21H24N6O/c1-25-20-17(13-22-25)21(24-19(23-20)15-7-5-6-8-15)26-11-12-27(18(28)14-26)16-9-3-2-4-10-16/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3
• InChIKey: NZDWBXUWMXCBSB-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}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-phenylpiperazin-2-one
• 别名: 4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.343275
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4125266
• LogD (pH = 7.4): 3.412592
• Log P: 3.412593
• 摩尔折射率: 119.3825 cm^3
• 极化性: 40.918423 Å^3
• 极化表面积: 67.15 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: 1.29
• LOG S: -5.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3