2-(6-methoxypyridin-3-yl)-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 405996
• 分子式: C11H8F3N3O
• 平均质量: 255.1959296
• 单一同位素质量: 255.06194655
• SMILES: n1c(c2cnc(cc2)OC)nccc1C(F)(F)F
• Canonical SMILES: COc1ccc(cn1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O/c1-18-9-3-2-7(6-16-9)10-15-5-4-8(17-10)11(12,13)14/h2-6H,1H3
• InChIKey: KJHSTPWYLPPNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(6-methoxypyridin-3-yl)-4-(trifluoromethyl)pyrimidine
• 别名: 2-(6-methoxypyridin-3-yl)-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8599575
• LogD (pH = 7.4): 2.8600223
• Log P: 2.860023
• 摩尔折射率: 68.3549 cm^3
• 极化性: 21.61116 Å^3
• 极化表面积: 47.9 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.33
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2