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

• ChemBase编号: 550400
• 分子式: C13H12N6O3
• 平均质量: 300.27278
• 单一同位素质量: 300.09708827
• SMILES: c1(nc(on1)CCn1c(=O)[nH]c(=O)cc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H12N6O3/c1-8-2-3-9(17-16-8)12-15-11(22-18-12)5-7-19-6-4-10(20)14-13(19)21/h2-4,6H,5,7H2,1H3,(H,14,20,21)
• InChIKey: RHKRRTBBCMLESO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.762066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1302096
• LogD (pH = 7.4): 0.12838389
• Log P: 0.13025054
• 摩尔折射率: 87.4581 cm^3
• 极化性: 28.334476 Å^3

Provided by Chembridge

• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.35