2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]benzoic acid

• ChemBase编号: 701275
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: n1c(c(cnc1c1c(C(=O)O)cccc1)F)N1CCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H14FN3O2/c16-12-9-17-13(18-14(12)19-7-3-4-8-19)10-5-1-2-6-11(10)15(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,20,21)
• InChIKey: FIOWVJCULQWAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]benzoic acid
• IUPAC传统名: 2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]benzoic acid
• 别名: 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.5092258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97689927
• LogD (pH = 7.4): -0.18628123
• Log P: 2.634814
• 摩尔折射率: 87.8891 cm^3
• 极化性: 28.614166 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.0
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3