[3-(2-ethyl-1H-imidazol-1-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 477784
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(ncc1)CC)CCCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CCc1nccn1CCCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H25N5/c1-3-19-22-9-11-25(19)10-5-8-21-13-17-14-23-20(24-15-17)18-7-4-6-16(2)12-18/h4,6-7,9,11-12,14-15,21H,3,5,8,10,13H2,1-2H3
• InChIKey: FOXJPLGSIPQZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-ethyl-1H-imidazol-1-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [3-(2-ethylimidazol-1-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0043527
• LogD (pH = 7.4): 1.366083
• Log P: 3.226311
• 摩尔折射率: 112.2961 cm^3
• 极化性: 39.431454 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.94
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8