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

• ChemBase编号: 535243
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: n1c(c(cnc1c1ccc(cc1)O)F)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C14H14FN3O/c15-12-9-16-13(10-3-5-11(19)6-4-10)17-14(12)18-7-1-2-8-18/h3-6,9,19H,1-2,7-8H2
• InChIKey: UHRRFXXSECSFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.267644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4592907
• LogD (pH = 7.4): 3.4634771
• Log P: 3.4694352
• 摩尔折射率: 82.6138 cm^3
• 极化性: 26.851543 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.15
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2