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

• ChemBase编号: 659223
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(ncnc(c1)OC)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)OC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O2/c1-4-5-8-16(24-18-10-17(23-3)20-14-21-18)13-22(2)12-15-7-6-9-19-11-15/h4,6-7,9-11,14,16H,1,5,8,12-13H2,2-3H3
• InChIKey: MIUKWINPCQWAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(6-methoxypyrimidin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26719323
• LogD (pH = 7.4): 2.0402708
• Log P: 2.973
• 摩尔折射率: 94.9394 cm^3
• 极化性: 36.4466 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: 3.11
• LOG S: -1.94
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 10