1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 862605
• 分子式: C11H8F3N3O
• 平均质量: 255.1959296
• 单一同位素质量: 255.06194655
• SMILES: c1(c(=O)n(Cc2ncccn2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1ncccn1
• InChI: InChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-6-17(10(8)18)7-9-15-4-2-5-16-9/h1-6H,7H2
• InChIKey: GVHWQOWQHLGXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4494051
• LogD (pH = 7.4): 1.4494103
• Log P: 1.4494103
• 摩尔折射率: 59.0192 cm^3
• 极化性: 20.860365 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.87
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3