5-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 663857
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c(occ1CNc1ncc(cn1)CC)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-2-12-8-17-16(18-9-12)19-10-14-11-21-15(20-14)13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3,(H,17,18,19)
• InChIKey: ZQAWQGMURHHLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.380355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9300988
• LogD (pH = 7.4): 2.9318736
• Log P: 2.9318962
• 摩尔折射率: 92.4057 cm^3
• 极化性: 30.972061 Å^3
• 极化表面积: 63.84 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: 3.13
• LOG S: -3.92
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5