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

• ChemBase编号: 429116
• 分子式: C16H16N6O4
• 平均质量: 356.33604
• 单一同位素质量: 356.12330302
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC(c1nc(no1)c1ccncc1)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H16N6O4/c1-9(14-20-13(21-26-14)10-3-5-17-6-4-10)19-12(23)7-11-8-18-16(25)22(2)15(11)24/h3-6,8-9H,7H2,1-2H3,(H,18,25)(H,19,23)
• InChIKey: NWOZZRCJIMZHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.547723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.050177615
• LogD (pH = 7.4): -0.04993867
• Log P: -0.049626086
• 摩尔折射率: 100.5122 cm^3
• 极化性: 34.173008 Å^3
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.15
• 极化表面积: 135.77 Å^2
• 可自由旋转的化学键: 5