5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 490615
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-2-15-5-3-7-18(9-15)27-19-13-25(14-19)21(26)17-11-23-20(24-12-17)16-6-4-8-22-10-16/h3-12,19H,2,13-14H2,1H3
• InChIKey: YVUBYXRRLYVOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8107014
• LogD (pH = 7.4): 2.81891
• Log P: 2.819016
• 摩尔折射率: 112.7439 cm^3
• 极化性: 39.429432 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5