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

• ChemBase编号: 498314
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(N2CC(C2)Oc2c(OC)cccc2)c(c(nc(n1)C)C)CC
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C18H23N3O2/c1-5-15-12(2)19-13(3)20-18(15)21-10-14(11-21)23-17-9-7-6-8-16(17)22-4/h6-9,14H,5,10-11H2,1-4H3
• InChIKey: MZZWVBOEIGXPEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.593131
• LogD (pH = 7.4): 3.7151735
• Log P: 3.79402
• 摩尔折射率: 91.0391 cm^3
• 极化性: 34.39349 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.92
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5