{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 451096
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(CN(C(c2ncncc2)C)C)c(cc(cc1)OCC=C)OCC=C
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H25N3O2/c1-5-11-24-18-8-7-17(20(13-18)25-12-6-2)14-23(4)16(3)19-9-10-21-15-22-19/h5-10,13,15-16H,1-2,11-12,14H2,3-4H3
• InChIKey: KFAXYEXTZNRAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[2,4-bis(allyloxy)benzyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6206841
• LogD (pH = 7.4): 3.4772334
• Log P: 3.5129986
• 摩尔折射率: 101.1011 cm^3
• 极化性: 38.947693 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.36
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 10