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

• ChemBase编号: 653206
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H20N6O3/c1-3-14-21-11(2)12(18(26)22-14)10-15(25)20-9-7-16-23-17(24-27-16)13-6-4-5-8-19-13/h4-6,8H,3,7,9-10H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: HTDFHXVXWXPLQP-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-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9461906
• LogD (pH = 7.4): 0.939866
• Log P: 0.9462779
• 摩尔折射率: 109.2754 cm^3
• 极化性: 37.310028 Å^3
• 极化表面积: 122.37 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: 7
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.34
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 7