4-[1-(5,6-dimethylpyrimidin-4-yl)azetidin-3-yl]morpholine

• ChemBase编号: 668072
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(c2c(c(ncn2)C)C)CC(C1)N1CCOCC1
• Canonical SMILES: Cc1c(ncnc1C)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C13H20N4O/c1-10-11(2)14-9-15-13(10)17-7-12(8-17)16-3-5-18-6-4-16/h9,12H,3-8H2,1-2H3
• InChIKey: HWROIEZRKWJYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5,6-dimethylpyrimidin-4-yl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-(5,6-dimethylpyrimidin-4-yl)azetidin-3-yl]morpholine
• 别名: 4-[1-(5,6-dimethylpyrimidin-4-yl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28547016
• LogD (pH = 7.4): 1.0676956
• Log P: 1.0854146
• 摩尔折射率: 71.8919 cm^3
• 极化性: 26.85961 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -0.29
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2