N6-benzyl-N5-[(1-methyl-1H-imidazol-2-yl)methyl]-N5-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 406355
• Molecular Formular: C19H22N8O
• Molecular Mass: 378.43098
• Monoisotopic Mass: 378.19165736
• SMILES: n1c2c(nc(c1N(Cc1n(ccn1)C)C(C)C)NCc1ccccc1)non2
• Canonical SMILES: CC(N(c1nc2nonc2nc1NCc1ccccc1)Cc1nccn1C)C
• InChI: InChI=1S/C19H22N8O/c1-13(2)27(12-15-20-9-10-26(15)3)19-18(21-11-14-7-5-4-6-8-14)22-16-17(23-19)25-28-24-16/h4-10,13H,11-12H2,1-3H3,(H,21,22,24)
• InChIKey: YNNAPGDERDPJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-benzyl-N5-[(1-methyl-1H-imidazol-2-yl)methyl]-N5-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-benzyl-N5-isopropyl-N5-[(1-methylimidazol-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-benzyl-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.676315
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.159261
• LogD (pH = 7.4): 2.6906726
• Log P: 2.7083714
• Molar Refractivity: 111.7871 cm^3
• Polarizability: 39.131916 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.53
• LOG S: -3.69
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6