5-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 403750
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1c(=O)n(ncc1N1CCN(c2cc(ncn2)CC)CC1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O/c1-3-12-8-14(17-11-16-12)21-6-4-20(5-7-21)13-9-15(22)19(2)18-10-13/h8-11H,3-7H2,1-2H3
• InChIKey: NDKJVFRJXRALCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(6-ethylpyrimidin-4-yl)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): 0.3937972
• LogD (pH = 7.4): 0.8333981
• Log P: 0.8434194
• 摩尔折射率: 87.2966 cm^3
• 极化性: 31.249872 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.72
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3