{2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}dimethylamine

• ChemBase编号: 675319
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(nccc1OC)OC(CN(C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)OC)CN(C)C
• InChI: InChI=1S/C13H21N3O2/c1-5-6-7-11(10-16(2)3)18-13-14-9-8-12(15-13)17-4/h5,8-9,11H,1,6-7,10H2,2-4H3
• InChIKey: PVMGSSVXBFJGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}dimethylamine
• IUPAC传统名: {2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}dimethylamine
• 别名: 2-[(4-methoxypyrimidin-2-yl)oxy]-N,N-dimethylhex-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): -0.48938194
• LogD (pH = 7.4): 1.209658
• Log P: 2.5505278
• 摩尔折射率: 72.1162 cm^3
• 极化性: 27.76086 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.46
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8