[(2-ethylpyrimidin-5-yl)methyl](methyl){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 386261
• 分子式: C16H18F3N3
• 平均质量: 309.3294296
• 单一同位素质量: 309.14528225
• SMILES: C(c1cc(CN(Cc2cnc(nc2)CC)C)ccc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)CN(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3/c1-3-15-20-8-13(9-21-15)11-22(2)10-12-5-4-6-14(7-12)16(17,18)19/h4-9H,3,10-11H2,1-2H3
• InChIKey: SPPFHBBZCWYVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl](methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl](methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-(2-ethylpyrimidin-5-yl)-N-methyl-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7630752
• LogD (pH = 7.4): 3.3961835
• Log P: 3.7398384
• 摩尔折射率: 81.1026 cm^3
• 极化性: 29.772684 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.74
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6