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

• ChemBase编号: 817957
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(N2CC(C2)Oc2c(F)cccc2)nc(nc(c1C)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C16H19FN4O/c1-3-13-10(2)15(20-16(18)19-13)21-8-11(9-21)22-14-7-5-4-6-12(14)17/h4-7,11H,3,8-9H2,1-2H3,(H2,18,19,20)
• InChIKey: JKRXCOAFNIPCHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.776054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9184537
• LogD (pH = 7.4): 3.2326326
• Log P: 3.622418
• 摩尔折射率: 84.8402 cm^3
• 极化性: 30.933458 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: 2.86
• LOG S: -4.3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4