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

• ChemBase编号: 623166
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: c12c(nc(nc1N1CCN(c3cc(=O)[nH]nc3)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCN(CC2)c2cn[nH]c(=O)c2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N8O2/c1-22-15-12(9-18-22)16(20-13(19-15)10-26-2)24-5-3-23(4-6-24)11-7-14(25)21-17-8-11/h7-9H,3-6,10H2,1-2H3,(H,21,25)
• InChIKey: PGGXMXRQQMLOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-{4-[6-(methoxymethyl)-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: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.1429699
• LogD (pH = 7.4): 0.1426964
• Log P: 0.1431141
• 摩尔折射率: 109.443 cm^3
• 极化性: 35.637497 Å^3
• 极化表面积: 100.77 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: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.71
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 4