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

• ChemBase ID: 613181
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C19H25N7O2/c1-25(8-5-9-26-10-12-27-13-11-26)19-18(20-14-15-6-3-2-4-7-15)21-16-17(22-19)24-28-23-16/h2-4,6-7H,5,8-14H2,1H3,(H,20,21,23)
• InChIKey: BKEHFBFPQWOMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-benzyl-N5-methyl-N5-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-benzyl-N5-methyl-N5-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-benzyl-N-methyl-N-[3-(4-morpholinyl)propyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.751112
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.4790979
• LogD (pH = 7.4): 1.7730547
• Log P: 1.8922467
• Molar Refractivity: 112.7876 cm^3
• Polarizability: 39.82444 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.57
• LOG S: -2.83
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8