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

• ChemBase编号: 344253
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12c(nc(nc1N1CCN(c3cc(=O)[nH]nc3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCN(CC2)c2cn[nH]c(=O)c2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H22N8O/c1-11(2)15-20-16-13(10-19-23(16)3)17(21-15)25-6-4-24(5-7-25)12-8-14(26)22-18-9-12/h8-11H,4-7H2,1-3H3,(H,22,26)
• InChIKey: FYVRMDQCUYGMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-[4-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.379384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5445205
• LogD (pH = 7.4): 1.557723
• Log P: 1.5583154
• 摩尔折射率: 112.191 cm^3
• 极化性: 36.67206 Å^3
• 极化表面积: 91.54 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: -0.6
• LOG S: -2.58
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3