5-ethyl-4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 412696
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: N1(c2nc(ncc2CC)N)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CCc1cnc(nc1N1CC(C1)OCc1ccccc1F)N
• InChI: InChI=1S/C16H19FN4O/c1-2-11-7-19-16(18)20-15(11)21-8-13(9-21)22-10-12-5-3-4-6-14(12)17/h3-7,13H,2,8-10H2,1H3,(H2,18,19,20)
• InChIKey: DUDDALLDDNXHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-{3-[(2-fluorobenzyl)oxy]azetidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.555704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0683992
• LogD (pH = 7.4): 3.1280134
• Log P: 3.2685287
• 摩尔折射率: 85.3267 cm^3
• 极化性: 31.018717 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.58
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5