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

• ChemBase编号: 482221
• 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)NC(c1nc(no1)c1ccncc1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N6O4/c1-9-7-22(16(25)20-14(9)24)8-12(23)18-10(2)15-19-13(21-26-15)11-3-5-17-6-4-11/h3-7,10H,8H2,1-2H3,(H,18,23)(H,20,24,25)
• InChIKey: CYYHXPRMJTVPKB-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-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 135.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.13

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.996591
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3277257
• LogD (pH = 7.4): 0.32719246
• Log P: 0.32828707
• 摩尔折射率: 100.3304 cm^3
• 极化性: 34.173008 Å^3
• 极化表面积: 130.32 Å^2