4,5-dimethyl-6-(pyridin-3-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 714345
• 分子式: C12H10F3N3
• 平均质量: 253.2231096
• 单一同位素质量: 253.082682
• SMILES: n1c(nc(c(c1c1cnccc1)C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1C)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3/c1-7-8(2)17-11(12(13,14)15)18-10(7)9-4-3-5-16-6-9/h3-6H,1-2H3
• InChIKey: URUHLQGTMINLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(pyridin-3-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-(pyridin-3-yl)-2-(trifluoromethyl)pyrimidine
• 别名: 4,5-dimethyl-6-(3-pyridinyl)-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1083553
• LogD (pH = 7.4): 3.1299825
• Log P: 3.130267
• 摩尔折射率: 60.5969 cm^3
• 极化性: 23.14886 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.73
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1