5-methyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 377375
• 分子式: C13H12N6O3
• 平均质量: 300.27278
• 单一同位素质量: 300.09708827
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H12N6O3/c1-7-5-19(13(21)15-12(7)20)6-10-14-11(18-22-10)9-4-3-8(2)16-17-9/h3-5H,6H2,1-2H3,(H,15,20,21)
• InChIKey: JRISHZBWZZEJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.002453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28812817
• LogD (pH = 7.4): 0.28708476
• Log P: 0.288159
• 摩尔折射率: 87.1158 cm^3
• 极化性: 28.333755 Å^3
• 极化表面积: 114.11 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: 0.18
• LOG S: -2.85
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 3