1-amino-6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 96171
• 分子式: C8H6F3N3O
• 平均质量: 217.1479496
• 单一同位素质量: 217.04629649
• SMILES: n1(c(=O)c(c(cc1C)C(F)(F)F)C#N)N
• Canonical SMILES: N#Cc1c(=O)n(N)c(cc1C(F)(F)F)C
• InChI: InChI=1S/C8H6F3N3O/c1-4-2-6(8(9,10)11)5(3-12)7(15)14(4)13/h2H,13H2,1H3
• InChIKey: ZOXVCMNBTRKCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-amino-6-methyl-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 1-amino-6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD00177956
• PubChem SID: 162082820
• PubChem CID: 736984

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3415612
• LogD (pH = 7.4): 0.34209904
• Log P: 0.3421059
• 摩尔折射率: 48.6166 cm^3
• 极化性: 16.318424 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true