5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 660600
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c1-2-14-7-3-4-9-18(14)28-15-12-25(13-15)21(27)16-11-23-19(24-20(16)26)17-8-5-6-10-22-17/h3-11,15H,2,12-13H2,1H3,(H,23,24,26)
• InChIKey: XPQJWNDKOTZESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.608818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2030177
• LogD (pH = 7.4): 4.202792
• Log P: 4.2030535
• 摩尔折射率: 114.6663 cm^3
• 极化性: 40.050236 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.42
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5