2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}acetic acid

• ChemBase编号: 440283
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: n1c(c(cnc1c1ccc(CC(=O)O)cc1)F)N(C)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H14FN3O2/c1-18(2)14-11(15)8-16-13(17-14)10-5-3-9(4-6-10)7-12(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)
• InChIKey: XCDMTKRPUYHYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}acetic acid
• IUPAC传统名: {4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}acetic acid
• 别名: {4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3768387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0972594
• LogD (pH = 7.4): -0.36742705
• Log P: 2.2477634
• 摩尔折射率: 84.3995 cm^3
• 极化性: 27.514854 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.58
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4