4-(4-ethylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 712136
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(cc(nc1N)c1ccc(cc1)CC)N1CCOCC1
• Canonical SMILES: CCc1ccc(cc1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H20N4O/c1-2-12-3-5-13(6-4-12)14-11-15(19-16(17)18-14)20-7-9-21-10-8-20/h3-6,11H,2,7-10H2,1H3,(H2,17,18,19)
• InChIKey: JTKHSOMOFGVZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-ethylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(4-ethylphenyl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.739166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0819423
• LogD (pH = 7.4): 3.2613719
• Log P: 3.3746622
• 摩尔折射率: 85.5917 cm^3
• 极化性: 32.70434 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: 2.62
• LOG S: -3.51
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3