4-[3-(2-ethylphenoxy)azetidin-1-yl]-5,6-dimethylpyrimidine

• ChemBase编号: 608275
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(c2c(c(ncn2)C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C17H21N3O/c1-4-14-7-5-6-8-16(14)21-15-9-20(10-15)17-12(2)13(3)18-11-19-17/h5-8,11,15H,4,9-10H2,1-3H3
• InChIKey: BOOOGHQCEVBDSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4419043
• LogD (pH = 7.4): 3.8774405
• Log P: 3.8873103
• 摩尔折射率: 84.9927 cm^3
• 极化性: 31.875937 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: 3.21
• LOG S: -4.01
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4