5-ethyl-4-[3-(4-fluorophenoxy)azetidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 397907
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(N2CC(C2)Oc2ccc(F)cc2)nc(nc(c1CC)C)N
• Canonical SMILES: CCc1c(C)nc(nc1N1CC(C1)Oc1ccc(cc1)F)N
• InChI: InChI=1S/C16H19FN4O/c1-3-14-10(2)19-16(18)20-15(14)21-8-13(9-21)22-12-6-4-11(17)5-7-12/h4-7,13H,3,8-9H2,1-2H3,(H2,18,19,20)
• InChIKey: JLTHZRYOUYCUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(4-fluorophenoxy)azetidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[3-(4-fluorophenoxy)azetidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 5-ethyl-4-[3-(4-fluorophenoxy)azetidin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.736305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.613278
• LogD (pH = 7.4): 2.8968332
• Log P: 3.3664508
• 摩尔折射率: 84.8143 cm^3
• 极化性: 30.932781 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: 2.99
• LOG S: -4.3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4