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

• ChemBase编号: 339026
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H22N6O/c1-10-16(23)17-7-8-22(10)15-12-9-18-21(2)14(12)19-13(20-15)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,17,23)
• InChIKey: MYFAKLYAEDHMHQ-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}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperazin-2-one
• 别名: 4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.933277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0498633
• LogD (pH = 7.4): 2.049925
• Log P: 2.0499258
• 摩尔折射率: 99.2021 cm^3
• 极化性: 33.193474 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2