1-(2-chlorophenyl)-4-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperazin-2-one

• ChemBase编号: 681356
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(=O)N(c3c(Cl)cccc3)CC1)cnn2C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H17ClN6O2/c1-22-16-11(8-19-22)17(26)21-14(20-16)9-23-6-7-24(15(25)10-23)13-5-3-2-4-12(13)18/h2-5,8H,6-7,9-10H2,1H3,(H,20,21,26)
• InChIKey: WSABDAVEDISOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperazin-2-one
• 别名: 6-{[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.980127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39005932
• LogD (pH = 7.4): 0.38097858
• Log P: 0.39096105
• 摩尔折射率: 109.2892 cm^3
• 极化性: 36.326015 Å^3
• 极化表面积: 82.83 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.6
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3