{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 853086
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N(C(c1ncncc1)C)(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(16-7-8-18-12-19-16)20(2)10-14-5-6-17(22-4)15(9-14)11-21-3/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: WNCSGZMWMKIZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[4-methoxy-3-(methoxymethyl)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): 0.618909
• LogD (pH = 7.4): 1.9510906
• Log P: 2.083947
• 摩尔折射率: 87.8796 cm^3
• 极化性: 33.90573 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.5
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7