4-[3-(benzyloxy)azetidin-1-yl]-2,5,6-trimethylpyrimidine

• ChemBase编号: 446101
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(N2CC(C2)OCc2ccccc2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CC(C1)OCc1ccccc1)C
• InChI: InChI=1S/C17H21N3O/c1-12-13(2)18-14(3)19-17(12)20-9-16(10-20)21-11-15-7-5-4-6-8-15/h4-8,16H,9-11H2,1-3H3
• InChIKey: ZEHBNVHUGCAXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)azetidin-1-yl]-2,5,6-trimethylpyrimidine
• IUPAC传统名: 4-[3-(benzyloxy)azetidin-1-yl]-2,5,6-trimethylpyrimidine
• 别名: 4-[3-(benzyloxy)azetidin-1-yl]-2,5,6-trimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3429742
• LogD (pH = 7.4): 3.4929173
• Log P: 3.5779967
• 摩尔折射率: 85.0788 cm^3
• 极化性: 31.886948 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.83
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4