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

• ChemBase编号: 507661
• 分子式: C16H17N7O2S
• 平均质量: 371.41688
• 单一同位素质量: 371.11644382
• SMILES: n1c(n[nH]c1CCNC(=O)CSc1[nH]c(=O)cc(n1)C)c1cnccc1
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N7O2S/c1-10-7-13(24)21-16(19-10)26-9-14(25)18-6-4-12-20-15(23-22-12)11-3-2-5-17-8-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,18,25)(H,19,21,24)(H,20,22,23)
• InChIKey: DNOHVLNVWCBQTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9092574
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.75319123
• LogD (pH = 7.4): 0.64516485
• Log P: 0.76162994
• 摩尔折射率: 110.7939 cm^3
• 极化性: 37.516 Å^3
• 极化表面积: 125.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 7