5-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 728360
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(onc1C(C)C)C1N(Cc2cnc(nc2)NCCC)CCCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-8-19-18-20-10-14(11-21-18)12-24-9-6-5-7-15(24)17-22-16(13(2)3)23-25-17/h10-11,13,15H,4-9,12H2,1-3H3,(H,19,20,21)
• InChIKey: AUJOQPZDPDLYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7010465
• LogD (pH = 7.4): 3.3206367
• Log P: 3.338537
• 摩尔折射率: 100.9462 cm^3
• 极化性: 37.201084 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.33
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7