[(2,4-difluorophenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 713521
• 分子式: C14H15F2N3
• 平均质量: 263.2858064
• 单一同位素质量: 263.12340394
• SMILES: c1(CN(C(c2ncncc2)C)C)c(cc(cc1)F)F
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C14H15F2N3/c1-10(14-5-6-17-9-18-14)19(2)8-11-3-4-12(15)7-13(11)16/h3-7,9-10H,8H2,1-2H3
• InChIKey: WIWVBCFZJSOQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluorophenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(2,4-difluorophenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: (2,4-difluorobenzyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1050344
• LogD (pH = 7.4): 2.6376853
• Log P: 2.6512454
• 摩尔折射率: 70.2821 cm^3
• 极化性: 26.358051 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: 1.78
• LOG S: -1.63
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4