N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 768662
• Molecular Formular: C14H21N7O2
• Molecular Mass: 319.36224
• Monoisotopic Mass: 319.17567295
• SMILES: c1(nc(nc(n1)CNC(=O)c1cc(no1)CC(C)C)N)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nc(N)nc(n1)N(C)C)C
• InChI: InChI=1S/C14H21N7O2/c1-8(2)5-9-6-10(23-20-9)12(22)16-7-11-17-13(15)19-14(18-11)21(3)4/h6,8H,5,7H2,1-4H3,(H,16,22)(H2,15,17,18,19)
• InChIKey: DHPBZIDSQLYSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.211916
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5609716
• LogD (pH = 7.4): 1.5982051
• Log P: 1.5987633
• Molar Refractivity: 89.3285 cm^3
• Polarizability: 31.264656 Å^3
• Polar Surface Area: 123.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.44
• LOG S: -1.61
• Polar Surface Area: 123.06 Å^2
• Rotatable Bonds: 6