[2-(dimethylamino)ethyl]({2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl})methylamine

• ChemBase编号: 586843
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(ncnc(c1)OC)OC(CN(CCN(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)OC)CN(CCN(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-6-7-8-14(12-20(4)10-9-19(2)3)22-16-11-15(21-5)17-13-18-16/h6,11,13-14H,1,7-10,12H2,2-5H3
• InChIKey: ZCWSIQQNBUQLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl]({2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl})methylamine
• IUPAC传统名: [2-(dimethylamino)ethyl]({2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl})methylamine
• 别名: N-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}-N,N',N'-trimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0034827
• LogD (pH = 7.4): 0.5950181
• Log P: 2.4848437
• 摩尔折射率: 90.5028 cm^3
• 极化性: 34.805614 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.88
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 11