methyl[1-(pyrazin-2-yl)propan-2-yl]{[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 611036
• 分子式: C16H18F3N3
• 平均质量: 309.3294296
• 单一同位素质量: 309.14528225
• SMILES: C(c1cc(CN(C(Cc2nccnc2)C)C)ccc1)(F)(F)F
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3/c1-12(8-15-10-20-6-7-21-15)22(2)11-13-4-3-5-14(9-13)16(17,18)19/h3-7,9-10,12H,8,11H2,1-2H3
• InChIKey: WYFBYLABXGWHLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30471316
• LogD (pH = 7.4): 1.3503091
• Log P: 2.816679
• 摩尔折射率: 79.4692 cm^3
• 极化性: 29.77243 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: 2.5
• LOG S: -2.58
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6