2-({2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide

• ChemBase编号: 486077
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C(=O)(CN(CC(Oc1ncnc(c1)OC)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)OC)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C16H26N4O3/c1-6-7-8-13(10-20(4)11-16(21)19(2)3)23-15-9-14(22-5)17-12-18-15/h6,9,12-13H,1,7-8,10-11H2,2-5H3
• InChIKey: RQXVHIDUIRZYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• IUPAC传统名: 2-({2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• 别名: 2-[{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21146572
• LogD (pH = 7.4): 1.3319061
• Log P: 1.5845921
• 摩尔折射率: 90.1839 cm^3
• 极化性: 34.50258 Å^3
• 极化表面积: 67.79 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: 2.0
• LOG S: -3.26
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 10