[(2-chloro-6-fluorophenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 833337
• 分子式: C13H13ClFN3
• 平均质量: 265.7138232
• 单一同位素质量: 265.07820333
• SMILES: c1(CN(Cc2nccnc2)C)c(F)cccc1Cl
• Canonical SMILES: CN(Cc1c(F)cccc1Cl)Cc1nccnc1
• InChI: InChI=1S/C13H13ClFN3/c1-18(8-10-7-16-5-6-17-10)9-11-12(14)3-2-4-13(11)15/h2-7H,8-9H2,1H3
• InChIKey: FBBZGRKDAWHMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: (2-chloro-6-fluorobenzyl)methyl(pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9277027
• LogD (pH = 7.4): 2.0305078
• Log P: 2.0319893
• 摩尔折射率: 69.3985 cm^3
• 极化性: 26.721617 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.46
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4