5-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 638631
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(c2nc3n(c2)cccc3)no1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)Cc1onc(n1)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C15H14N6O3/c1-19-10(14(22)20(2)15(19)23)7-12-17-13(18-24-12)9-8-21-6-4-3-5-11(21)16-9/h3-6,8,10H,7H2,1-2H3
• InChIKey: VTOGQDULAJUDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 13.496775
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9222384
• LogD (pH = 7.4): 0.97080827
• Log P: 0.971466
• 摩尔折射率: 94.7574 cm^3
• 极化性: 31.52392 Å^3
• 极化表面积: 96.84 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: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.13
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 3