1-butyl-4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 448844
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(N3CC(=O)N(CC3)CCCC)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C16H24N6O/c1-4-6-7-21-8-9-22(11-14(21)23)16-12-10-17-20(3)15(12)18-13(5-2)19-16/h10H,4-9,11H2,1-3H3
• InChIKey: HOYCRLHLCUPULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-butyl-4-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-butyl-4-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.510939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0291739
• LogD (pH = 7.4): 2.1163106
• Log P: 2.1175437
• 摩尔折射率: 101.5042 cm^3
• 极化性: 33.91606 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.93
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5