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

• ChemBase ID: 721964
• Molecular Formular: C17H26N8O2
• Molecular Mass: 374.44074
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183668
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.6876972
• LogD (pH = 7.4): 0.84569275
• Log P: 1.322441
• Molar Refractivity: 104.5088 cm^3
• Polarizability: 37.584034 Å^3
• Polar Surface Area: 126.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.05
• LOG S: -2.83
• Polar Surface Area: 126.3 Å^2
• Rotatable Bonds: 7