ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 520880
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(CN(Cc2c(OCC=C)cccc2)CC)ccc1)c1ncccn1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cccn1c1ncccn1)CC
• InChI: InChI=1S/C21H24N4O/c1-3-15-26-20-11-6-5-9-18(20)16-24(4-2)17-19-10-7-14-25(19)21-22-12-8-13-23-21/h3,5-14H,1,4,15-17H2,2H3
• InChIKey: RDGYKNQERBSLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8480225
• LogD (pH = 7.4): 3.5958858
• Log P: 4.2062974
• 摩尔折射率: 115.828 cm^3
• 极化性: 40.317677 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.94
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9