6-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 704194
• 分子式: C15H12N6O3
• 平均质量: 324.29418
• 单一同位素质量: 324.09708827
• SMILES: c1(=O)n(c(=O)cc(c2nc(c3nc4n(c3)cccc4)no2)n1C)C
• Canonical SMILES: O=c1cc(c2onc(n2)c2nc3n(c2)cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C15H12N6O3/c1-19-10(7-12(22)20(2)15(19)23)14-17-13(18-24-14)9-8-21-6-4-3-5-11(21)16-9/h3-8H,1-2H3
• InChIKey: UUKIXBPVVGAHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73934317
• LogD (pH = 7.4): 0.78782547
• Log P: 0.78848153
• 摩尔折射率: 96.4566 cm^3
• 极化性: 31.345901 Å^3
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.27
• 极化表面积: 100.22 Å^2
• 可自由旋转的化学键: 2