ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 713618
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(ncc(cn1)CN(Cc1c(OCC=C)cccc1)CC)c1ncccc1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cnc(nc1)c1ccccn1)CC
• InChI: InChI=1S/C22H24N4O/c1-3-13-27-21-11-6-5-9-19(21)17-26(4-2)16-18-14-24-22(25-15-18)20-10-7-8-12-23-20/h3,5-12,14-15H,1,4,13,16-17H2,2H3
• InChIKey: AAXPZZKRLLXJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3712933
• LogD (pH = 7.4): 3.873792
• Log P: 4.0937777
• 摩尔折射率: 119.1343 cm^3
• 极化性: 42.410934 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.75
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9