2,6-dimethyl-5-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 557563
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C14H14N6O2/c1-7-4-5-11(19-18-7)13-17-12(22-20-13)6-10-8(2)15-9(3)16-14(10)21/h4-5H,6H2,1-3H3,(H,15,16,21)
• InChIKey: MHTXLJVFQIOBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.218452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20368591
• LogD (pH = 7.4): 0.19780266
• Log P: 0.2037823
• 摩尔折射率: 91.6004 cm^3
• 极化性: 29.623781 Å^3
• 极化表面积: 106.16 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: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.11
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 3