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

• ChemBase ID: 592510
• Molecular Formular: C17H27N7O2
• Molecular Mass: 361.44198
• Monoisotopic Mass: 361.22262314
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)CCCN1CCOCC1
• InChI: InChI=1S/C17H27N7O2/c1-23(7-4-8-24-9-11-25-12-10-24)17-16(18-13-5-2-3-6-13)19-14-15(20-17)22-26-21-14/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: FJHUOQZPKULVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.579487
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.10914098
• LogD (pH = 7.4): 1.4032367
• Log P: 1.5224755
• Molar Refractivity: 104.5882 cm^3
• Polarizability: 36.902813 Å^3
• Polar Surface Area: 92.44 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: 4.6
• LOG S: -2.39
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7