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

• ChemBase编号: 391173
• 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)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)c2cn[nH]c(=O)c2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N8O/c1-3-4-14-20-16-13(11-19-23(16)2)17(21-14)25-7-5-24(6-8-25)12-9-15(26)22-18-10-12/h9-11H,3-8H2,1-2H3,(H,22,26)
• InChIKey: DMGMUEFSMYPIFD-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.4230837
• LogD (pH = 7.4): 1.4412352
• Log P: 1.441893
• 摩尔折射率: 112.2175 cm^3
• 极化性: 36.67227 Å^3
• 极化表面积: 91.54 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.29
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4