4-[3-(2-ethylphenoxy)azetidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 763298
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(N2CC(C2)Oc2c(CC)cccc2)cc(nc1N)OC
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C16H20N4O2/c1-3-11-6-4-5-7-13(11)22-12-9-20(10-12)14-8-15(21-2)19-16(17)18-14/h4-8,12H,3,9-10H2,1-2H3,(H2,17,18,19)
• InChIKey: ONICOPNTHUFIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[3-(2-ethylphenoxy)-1-azetidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.34839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2418826
• LogD (pH = 7.4): 3.4196799
• Log P: 3.529165
• 摩尔折射率: 86.7831 cm^3
• 极化性: 32.014263 Å^3
• 极化表面积: 73.5 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.13
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5