[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 467126
• 分子式: C15H17F2N3O
• 平均质量: 293.3117864
• 单一同位素质量: 293.13396862
• SMILES: c1(CN(C(c2ncncc2)C)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN(C(c1ccncn1)C)C)F)F
• InChI: InChI=1S/C15H17F2N3O/c1-10(13-6-7-18-9-19-13)20(2)8-11-14(21-3)5-4-12(16)15(11)17/h4-7,9-10H,8H2,1-3H3
• InChIKey: CPAXCZRADXWOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.311849
• LogD (pH = 7.4): 2.490742
• Log P: 2.4935741
• 摩尔折射率: 76.7453 cm^3
• 极化性: 28.901203 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: 1.7
• LOG S: -1.78
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5