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

• ChemBase ID: 608438
• Molecular Formular: C17H27N7O2
• Molecular Mass: 361.44198
• Monoisotopic Mass: 361.22262314
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCC(N1CCOCC1)(C)C)non2
• Canonical SMILES: CC(N1CCOCC1)(CNc1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C17H27N7O2/c1-17(2,24-7-9-25-10-8-24)11-18-13-14(19-12-5-3-4-6-12)21-16-15(20-13)22-26-23-16/h12H,3-11H2,1-2H3,(H,18,20,22)(H,19,21,23)
• InChIKey: HWIZGIYLIHNYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.163832
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.21403493
• LogD (pH = 7.4): 1.428829
• Log P: 1.5244017
• Molar Refractivity: 104.545 cm^3
• Polarizability: 36.90309 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.96
• LOG S: -2.96
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 6