[(2-chloro-6-fluorophenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 853351
• 分子式: C15H17ClFN3
• 平均质量: 293.7669832
• 单一同位素质量: 293.10950346
• SMILES: c1(CN(C(Cc2nccnc2)C)C)c(F)cccc1Cl
• Canonical SMILES: CC(N(Cc1c(F)cccc1Cl)C)Cc1nccnc1
• InChI: InChI=1S/C15H17ClFN3/c1-11(8-12-9-18-6-7-19-12)20(2)10-13-14(16)4-3-5-15(13)17/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: MTEQQFSHDURGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (2-chloro-6-fluorobenzyl)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): 1.0936898
• LogD (pH = 7.4): 2.5138295
• Log P: 2.6855772
• 摩尔折射率: 78.5167 cm^3
• 极化性: 30.319696 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: 2.14
• LOG S: -2.16
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5