2-ethyl-4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 834797
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(noc(c1)C)C1N(Cc2nc(ncc2)CC)CCCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-3-16-17-8-7-13(18-16)11-20-9-5-4-6-15(20)14-10-12(2)21-19-14/h7-8,10,15H,3-6,9,11H2,1-2H3
• InChIKey: MQFJMXRQTOPQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.306494
• LogD (pH = 7.4): 2.7592006
• Log P: 2.769492
• 摩尔折射率: 82.5635 cm^3
• 极化性: 31.326784 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -0.94
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4