4-[3-(2-chlorophenoxy)azetidin-1-yl]-5,6-dimethylpyrimidin-2-amine

• ChemBase编号: 416293
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: c1(N2CC(C2)Oc2c(Cl)cccc2)nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(N2CC(C2)Oc2ccccc2Cl)c(c(n1)C)C
• InChI: InChI=1S/C15H17ClN4O/c1-9-10(2)18-15(17)19-14(9)20-7-11(8-20)21-13-6-4-3-5-12(13)16/h3-6,11H,7-8H2,1-2H3,(H2,17,18,19)
• InChIKey: JDADRABZUHSJLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.798748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6169106
• LogD (pH = 7.4): 2.8879418
• Log P: 3.383225
• 摩尔折射率: 84.8017 cm^3
• 极化性: 31.31348 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: 2.87
• LOG S: -4.28
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3