ethyl({imidazo[1,2-a]pyrimidin-6-ylmethyl}){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 655017
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12n(cc(cn1)CN(Cc1c(OCC=C)cccc1)CC)ccn2
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cnc2n(c1)ccn2)CC
• InChI: InChI=1S/C19H22N4O/c1-3-11-24-18-8-6-5-7-17(18)15-22(4-2)13-16-12-21-19-20-9-10-23(19)14-16/h3,5-10,12,14H,1,4,11,13,15H2,2H3
• InChIKey: UNPZMZHOZOLKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({imidazo[1,2-a]pyrimidin-6-ylmethyl}){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl({imidazo[1,2-a]pyrimidin-6-ylmethyl}){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-(imidazo[1,2-a]pyrimidin-6-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47209373
• LogD (pH = 7.4): 2.0844388
• Log P: 2.4035513
• 摩尔折射率: 98.3194 cm^3
• 极化性: 36.856655 Å^3
• 极化表面积: 42.66 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: 0
• Log P: 2.92
• LOG S: -3.04
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 8