N5-cyclobutyl-N6-cyclopentyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 504585
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c12c(nc(c(n1)NC1CCC1)NC1CCCC1)non2
• Canonical SMILES: C1CC(C1)Nc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C13H18N6O/c1-2-5-8(4-1)14-10-11(15-9-6-3-7-9)17-13-12(16-10)18-20-19-13/h8-9H,1-7H2,(H,14,16,18)(H,15,17,19)
• InChIKey: NIMJDWBKIRVGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclobutyl-N6-cyclopentyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-cyclobutyl-N6-cyclopentyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-cyclobutyl-N'-cyclopentyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.356697
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.937231
• LogD (pH = 7.4): 1.937239
• Log P: 1.9372392
• Molar Refractivity: 80.2066 cm^3
• Polarizability: 27.321478 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.95
• LOG S: -3.81
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4