5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-phenylpyrimidin-4-ol

• ChemBase编号: 758755
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccccc2)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CC(C1)Oc1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14-7-6-8-15(2)19(14)28-17-12-25(13-17)22(27)18-11-23-20(24-21(18)26)16-9-4-3-5-10-16/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)
• InChIKey: FEEMYHHQXVCXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• 别名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-2-phenylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.77906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1292715
• LogD (pH = 7.4): 5.129099
• Log P: 5.1292753
• 摩尔折射率: 117.6354 cm^3
• 极化性: 40.856125 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.28
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4