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

• ChemBase编号: 464222
• 分子式: C13H12N6O3
• 平均质量: 300.27278
• 单一同位素质量: 300.09708827
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1nc(no1)c1nnc(cc1)C)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H12N6O3/c1-7-3-4-9(17-16-7)11-15-10(22-18-11)5-8-6-14-13(21)19(2)12(8)20/h3-4,6H,5H2,1-2H3,(H,14,21)
• InChIKey: GIZFWELYLBVJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{[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: 10.594653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08977498
• LogD (pH = 7.4): -0.09002929
• Log P: -0.089754134
• 摩尔折射率: 87.2976 cm^3
• 极化性: 28.334303 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: 0.79
• LOG S: -2.06
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 3