N-ethyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 767191
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-21-20-22-11-15(12-23-20)13-26-10-6-9-17(14-26)19-24-18(25-27-19)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: UBAYKISPGJIKMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5727811
• LogD (pH = 7.4): 2.3627725
• Log P: 3.2127733
• 摩尔折射率: 118.2635 cm^3
• 极化性: 40.104866 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.36
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6