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

• ChemBase编号: 647173
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(cn1)CC)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)CC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O/c1-4-6-9-18(24-19-21-12-16(5-2)13-22-19)15-23(3)14-17-8-7-10-20-11-17/h4,7-8,10-13,18H,1,5-6,9,14-15H2,2-3H3
• InChIKey: XREHDBGDRSBNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(5-ethylpyrimidin-2-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): 0.9104335
• LogD (pH = 7.4): 2.6846578
• Log P: 3.5785322
• 摩尔折射率: 97.4374 cm^3
• 极化性: 37.547657 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: 3.51
• LOG S: -2.27
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 10