2-amino-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase ID: 359504
• Molecular Formular: C14H20N6O3
• Molecular Mass: 320.347
• Monoisotopic Mass: 320.15968853
• SMILES: c1(nonc1C)OCCNC(=O)c1nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C14H20N6O3/c1-8(2)6-10-7-11(18-14(15)17-10)12(21)16-4-5-22-13-9(3)19-23-20-13/h7-8H,4-6H2,1-3H3,(H,16,21)(H2,15,17,18)
• InChIKey: SZLPBXJKMIAALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-isobutyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115624
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8813402
• LogD (pH = 7.4): 0.88197047
• Log P: 0.8819786
• Molar Refractivity: 85.1676 cm^3
• Polarizability: 30.78036 Å^3
• Polar Surface Area: 129.05 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: 1.81
• LOG S: -3.08
• Polar Surface Area: 129.05 Å^2
• Rotatable Bonds: 7