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

• ChemBase编号: 384155
• 分子式: C21H22N8O
• 平均质量: 402.45238
• 单一同位素质量: 402.19165736
• SMILES: c12c(nc(nc1N1CCN(c3c(n[nH]c(=O)c3)c3ccccc3)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2cc(=O)[nH]nc2c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H22N8O/c1-14-23-20-16(13-22-27(20)2)21(24-14)29-10-8-28(9-11-29)17-12-18(30)25-26-19(17)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,25,30)
• InChIKey: INONAAUYRJOKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2428875
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2400239
• LogD (pH = 7.4): 2.26922
• Log P: 2.2701824
• 摩尔折射率: 127.7321 cm^3
• 极化性: 42.547836 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: 0.17
• LOG S: -3.59
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3