2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 780161
• 分子式: C16H16N6O4
• 平均质量: 356.33604
• 单一同位素质量: 356.12330302
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O4/c1-10-8-22(16(25)20-15(10)24)9-12(23)18-7-5-13-19-14(21-26-13)11-4-2-3-6-17-11/h2-4,6,8H,5,7,9H2,1H3,(H,18,23)(H,20,24,25)
• InChIKey: WMLAMOMZVVQTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.0014105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38167116
• LogD (pH = 7.4): 0.3806081
• Log P: 0.38168475
• 摩尔折射率: 100.1639 cm^3
• 极化性: 34.182987 Å^3
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.53
• 极化表面积: 135.77 Å^2
• 可自由旋转的化学键: 6