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

• ChemBase编号: 585412
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-3-14-20-11(2)13(18(26)22-14)9-16(25)19-10-15-21-17(24-23-15)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,19,25)(H,20,22,26)(H,21,23,24)
• InChIKey: PTOVAVVMAJTTKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.020619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.444798
• LogD (pH = 7.4): 1.3548772
• Log P: 1.4460844
• 摩尔折射率: 109.3503 cm^3
• 极化性: 37.12587 Å^3
• 极化表面积: 112.13 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: 5
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.93
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6