6-(2-methylpropyl)-4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 517483
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(c2nc(=O)[nH]c(c2)CC(C)C)onc1c1ncccc1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H15N5O2/c1-9(2)7-10-8-12(18-15(21)17-10)14-19-13(20-22-14)11-5-3-4-6-16-11/h3-6,8-9H,7H2,1-2H3,(H,17,18,21)
• InChIKey: AAABOMOBPWBCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 10.1325865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7388458
• LogD (pH = 7.4): 2.7381213
• Log P: 2.7388551
• 摩尔折射率: 92.2895 cm^3
• 极化性: 30.54653 Å^3
• 极化表面积: 93.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.26
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4