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

• ChemBase编号: 705509
• 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)c2cnccc2)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H20N4O3/c1-13-5-3-6-14(2)18(13)28-16-11-25(12-16)21(27)17-10-23-19(24-20(17)26)15-7-4-8-22-9-15/h3-10,16H,11-12H2,1-2H3,(H,23,24,26)
• InChIKey: JSNYIOQUFPPABR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.738549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8875322
• LogD (pH = 7.4): 3.8952117
• Log P: 3.895508
• 摩尔折射率: 115.4785 cm^3
• 极化性: 39.96884 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4