5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 721964
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: c1(nc(on1)CNC1CCN(c2nc(nc(c2)CC)N(C)C)CC1)C(=O)N
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C17H26N8O2/c1-4-11-9-13(21-17(20-11)24(2)3)25-7-5-12(6-8-25)19-10-14-22-16(15(18)26)23-27-14/h9,12,19H,4-8,10H2,1-3H3,(H2,18,26)
• InChIKey: IERQIOPWZHVAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183668
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6876972
• LogD (pH = 7.4): 0.84569275
• Log P: 1.322441
• 摩尔折射率: 104.5088 cm^3
• 极化性: 37.584034 Å^3
• 极化表面积: 126.3 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: 7
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 7