[(2-ethylpyrimidin-5-yl)methyl][(2-fluorophenyl)methyl]propylamine

• ChemBase编号: 643327
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1(CN(Cc2cnc(nc2)CC)CCC)c(F)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1F)Cc1cnc(nc1)CC
• InChI: InChI=1S/C17H22FN3/c1-3-9-21(13-15-7-5-6-8-16(15)18)12-14-10-19-17(4-2)20-11-14/h5-8,10-11H,3-4,9,12-13H2,1-2H3
• InChIKey: FTLVBEPVLSOKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl][(2-fluorophenyl)methyl]propylamine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl][(2-fluorophenyl)methyl]propylamine
• 别名: N-[(2-ethylpyrimidin-5-yl)methyl]-N-(2-fluorobenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.058099
• LogD (pH = 7.4): 3.6009421
• Log P: 3.8514783
• 摩尔折射率: 84.6179 cm^3
• 极化性: 32.11523 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.05
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7