{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 400990
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncnc(c1)CC)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)CC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O/c1-4-6-9-18(24-19-11-17(5-2)21-15-22-19)14-23(3)13-16-8-7-10-20-12-16/h4,7-8,10-12,15,18H,1,5-6,9,13-14H2,2-3H3
• InChIKey: ZSJUEXBUYITKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(6-ethylpyrimidin-4-yl)oxy]-N-methyl-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63872975
• LogD (pH = 7.4): 2.414023
• Log P: 3.3681197
• 摩尔折射率: 97.3811 cm^3
• 极化性: 37.540234 Å^3
• 极化表面积: 51.14 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: 3.4
• LOG S: -2.18
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 10