{2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}methanol

• ChemBase编号: 569858
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cc(n1)CC)c1c(CO)cccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccccc1CO)N1CCOCC1
• InChI: InChI=1S/C17H21N3O2/c1-2-14-11-16(15-6-4-3-5-13(15)12-21)19-17(18-14)20-7-9-22-10-8-20/h3-6,11,21H,2,7-10,12H2,1H3
• InChIKey: JJMKQCPORZPBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}methanol
• IUPAC传统名: {2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}methanol
• 别名: [2-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.08523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.698012
• LogD (pH = 7.4): 2.7154696
• Log P: 2.7156968
• 摩尔折射率: 86.9699 cm^3
• 极化性: 34.020134 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.12
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4