methyl(pyrazin-2-ylmethyl){[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 485015
• 分子式: C14H14F3N3
• 平均质量: 281.2762696
• 单一同位素质量: 281.11398212
• SMILES: C(c1ccc(CN(Cc2nccnc2)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1nccnc1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3/c1-20(10-13-8-18-6-7-19-13)9-11-2-4-12(5-3-11)14(15,16)17/h2-8H,9-10H2,1H3
• InChIKey: YQRAHBONPCETSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrazin-2-ylmethyl){[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl(pyrazin-2-ylmethyl){[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0539526
• LogD (pH = 7.4): 2.1024601
• Log P: 2.1630912
• 摩尔折射率: 70.351 cm^3
• 极化性: 26.195145 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.88
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5