5-ethyl-4-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 724082
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: N1(c2nc(ncc2CC)N)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CCc1cnc(nc1N1CC(C1)Oc1ccccc1F)N
• InChI: InChI=1S/C15H17FN4O/c1-2-10-7-18-15(17)19-14(10)20-8-11(9-20)21-13-6-4-3-5-12(13)16/h3-7,11H,2,8-9H2,1H3,(H2,17,18,19)
• InChIKey: NNVPIVYEYDHMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.555653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.035112
• LogD (pH = 7.4): 3.0946622
• Log P: 3.2350807
• 摩尔折射率: 80.2228 cm^3
• 极化性: 29.175552 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4