3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenol

• ChemBase编号: 732535
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nc(cc(n1)CC)c1cc(O)ccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)O)N1CCOCC1
• InChI: InChI=1S/C16H19N3O2/c1-2-13-11-15(12-4-3-5-14(20)10-12)18-16(17-13)19-6-8-21-9-7-19/h3-5,10-11,20H,2,6-9H2,1H3
• InChIKey: OAXVTFXNCIFMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenol
• IUPAC传统名: 3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenol
• 别名: 3-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.608798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1589067
• LogD (pH = 7.4): 3.1765556
• Log P: 3.1794813
• 摩尔折射率: 82.1349 cm^3
• 极化性: 32.16625 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.99
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3