4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-5-methylpyrimidin-2-amine

• ChemBase编号: 546163
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(c2nc(ncc2C)N)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Nc1ncc(c(n1)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C16H20N4O/c1-10-5-4-6-11(2)14(10)21-13-8-20(9-13)15-12(3)7-18-16(17)19-15/h4-7,13H,8-9H2,1-3H3,(H2,17,18,19)
• InChIKey: VLZCWTKWVMANCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.617592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4543993
• LogD (pH = 7.4): 3.5212257
• Log P: 3.6746528
• 摩尔折射率: 85.4878 cm^3
• 极化性: 31.174803 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.05
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3