3-[3-(2-ethylphenoxy)azetidin-1-yl]-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 447945
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(c2c(nccn2)N(C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1nccnc1N(C)C
• InChI: InChI=1S/C17H22N4O/c1-4-13-7-5-6-8-15(13)22-14-11-21(12-14)17-16(20(2)3)18-9-10-19-17/h5-10,14H,4,11-12H2,1-3H3
• InChIKey: HYYRTPHUKKNOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethylphenoxy)azetidin-1-yl]-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 3-[3-(2-ethylphenoxy)azetidin-1-yl]-N,N-dimethylpyrazin-2-amine
• 别名: 3-[3-(2-ethylphenoxy)-1-azetidinyl]-N,N-dimethyl-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4326308
• LogD (pH = 7.4): 3.4331784
• Log P: 3.4331856
• 摩尔折射率: 89.124 cm^3
• 极化性: 33.16994 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.24
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5