5-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 456523
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc(ncc2)CC)CC1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O/c1-3-15-17-5-4-13(19-15)12-21-6-8-22(9-7-21)14-10-16(23)20(2)18-11-14/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: LWJBTJDEDZYJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15579335
• LogD (pH = 7.4): 0.69268316
• Log P: 0.7276281
• 摩尔折射率: 90.6079 cm^3
• 极化性: 33.467712 Å^3
• 极化表面积: 64.93 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: 0
• Log P: -0.61
• LOG S: -2.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4