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

• ChemBase编号: 595702
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H15FN4O2/c20-13-6-4-12(5-7-13)16-8-10-24(16)19(26)14-11-22-17(23-18(14)25)15-3-1-2-9-21-15/h1-7,9,11,16H,8,10H2,(H,22,23,25)
• InChIKey: JJPLOZKFNMOMBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.605948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6301954
• LogD (pH = 7.4): 3.629968
• Log P: 3.6302311
• 摩尔折射率: 104.1663 cm^3
• 极化性: 35.44026 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.65
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3