[(2,6-difluoro-4-methoxyphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 724848
• 分子式: C14H15F2N3O
• 平均质量: 279.2852064
• 单一同位素质量: 279.11831856
• SMILES: c1(c(cc(cc1F)OC)F)CN(Cc1nccnc1)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN(Cc1nccnc1)C
• InChI: InChI=1S/C14H15F2N3O/c1-19(8-10-7-17-3-4-18-10)9-12-13(15)5-11(20-2)6-14(12)16/h3-7H,8-9H2,1-2H3
• InChIKey: ANOPNJSOESHSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-4-methoxyphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(2,6-difluoro-4-methoxyphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: (2,6-difluoro-4-methoxybenzyl)methyl(pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3270047
• LogD (pH = 7.4): 1.41178
• Log P: 1.4129753
• 摩尔折射率: 71.2733 cm^3
• 极化性: 27.07191 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.52
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5