[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 648471
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: c1(CN(C(Cc2nccnc2)C)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN(C(Cc1cnccn1)C)C)F)F
• InChI: InChI=1S/C16H19F2N3O/c1-11(8-12-9-19-6-7-20-12)21(2)10-13-15(22-3)5-4-14(17)16(13)18/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: CTWZTEYFFQVDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)methyl(1-methyl-2-pyrazin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49180266
• LogD (pH = 7.4): 1.9005474
• Log P: 2.0665631
• 摩尔折射率: 80.3915 cm^3
• 极化性: 30.65706 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6