[(3,5-difluorophenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 335532
• 分子式: C15H17F2N3
• 平均质量: 277.3123864
• 单一同位素质量: 277.139054
• SMILES: N(Cc1cc(cc(c1)F)F)(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C15H17F2N3/c1-11(5-15-9-18-3-4-19-15)20(2)10-12-6-13(16)8-14(17)7-12/h3-4,6-9,11H,5,10H2,1-2H3
• InChIKey: UAASVHRPSDPTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-difluorophenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(3,5-difluorophenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (3,5-difluorobenzyl)methyl(1-methyl-2-pyrazin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5134694
• LogD (pH = 7.4): 1.2569197
• Log P: 2.2242343
• 摩尔折射率: 73.9283 cm^3
• 极化性: 28.11609 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: 2.07
• LOG S: -1.98
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5