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

• ChemBase编号: 614061
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H22N6O/c1-4-5-6-20-7-8-21(9-12(20)22)15-13-11(2)18-19(3)14(13)16-10-17-15/h10H,4-9H2,1-3H3
• InChIKey: GXJZHGZVRABLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-butyl-4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-butyl-4-(1,3-dimethyl-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): 0.24492915
• LogD (pH = 7.4): 0.9446827
• Log P: 0.9685739
• 摩尔折射率: 96.8444 cm^3
• 极化性: 32.07776 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4