2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 478975
• 分子式: C15H16N8O2
• 平均质量: 340.33994
• 单一同位素质量: 340.13962179
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H16N8O2/c1-8-10(15(25)20-9(2)19-8)5-13(24)18-7-12-21-14(23-22-12)11-6-16-3-4-17-11/h3-4,6H,5,7H2,1-2H3,(H,18,24)(H,19,20,25)(H,21,22,23)
• InChIKey: CDBFFDJAOZHDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.202649
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.284151
• LogD (pH = 7.4): -1.3453461
• Log P: -1.2833066
• 摩尔折射率: 100.0376 cm^3
• 极化性: 33.574306 Å^3
• 极化表面积: 137.91 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: 3
• Log P: -0.84
• LOG S: -2.27
• 极化表面积: 142.2 Å^2
• 可自由旋转的化学键: 5