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

• ChemBase编号: 759690
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(nccc1OC)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)OC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O2/c1-4-5-8-16(24-18-20-11-9-17(21-18)23-3)14-22(2)13-15-7-6-10-19-12-15/h4,6-7,9-12,16H,1,5,8,13-14H2,2-3H3
• InChIKey: ZBBBSVKEFDVTGW-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}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(4-methoxypyrimidin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4215948
• LogD (pH = 7.4): 2.1961644
• Log P: 3.0573285
• 摩尔折射率: 94.5719 cm^3
• 极化性: 36.452957 Å^3
• 极化表面积: 60.37 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.17
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 10