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

• ChemBase编号: 451996
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H12N6O2/c1-7-9(13(20)16-8(2)15-7)6-11-17-12(19-21-11)10-4-3-5-14-18-10/h3-5H,6H2,1-2H3,(H,15,16,20)
• InChIKey: XBVTXWUWOHJOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{[3-(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): 0.0029738003
• LogD (pH = 7.4): -0.0029249827
• Log P: 0.003054453
• 摩尔折射率: 87.0089 cm^3
• 极化性: 27.868439 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: 0.4
• LOG S: -1.61
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 3