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

• ChemBase编号: 574418
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c1-7-8(2)18-12(13(14,15)16)19-10(7)9-5-4-6-17-11(9)20-3/h4-6H,1-3H3
• InChIKey: HZAKDHXFKOIZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5602903
• LogD (pH = 7.4): 3.5605545
• Log P: 3.5605578
• 摩尔折射率: 67.3736 cm^3
• 极化性: 25.715317 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: 2.45
• LOG S: -3.36
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2