4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid

• ChemBase编号: 587728
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: n1c(c(cnc1c1ccc(C(=O)O)cc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14FN3O3/c16-12-9-17-13(10-1-3-11(4-2-10)15(20)21)18-14(12)19-5-7-22-8-6-19/h1-4,9H,5-8H2,(H,20,21)
• InChIKey: SWHMAXXCYAVSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid
• IUPAC传统名: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid
• 别名: 4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0279202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9480957
• LogD (pH = 7.4): -0.6394558
• Log P: 2.0989747
• 摩尔折射率: 89.4226 cm^3
• 极化性: 29.342049 Å^3
• 极化表面积: 75.55 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: 1.92
• LOG S: -3.05
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3