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

• ChemBase编号: 842611
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N7O3/c1-10-8-23(16(26)20-15(10)25)9-13(24)18-6-4-12-19-14(22-21-12)11-3-2-5-17-7-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,18,24)(H,19,21,22)(H,20,25,26)
• InChIKey: IVYJUIKVNPCYLO-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-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9811907
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.16969872
• LogD (pH = 7.4): -0.2598051
• Log P: -0.16149555
• 摩尔折射率: 102.7813 cm^3
• 极化性: 34.94612 Å^3
• 极化表面积: 132.97 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: 6
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.38
• 极化表面积: 138.42 Å^2
• 可自由旋转的化学键: 6