N5-cyclopentyl-N6-[2-(methylsulfanyl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 784702
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCCSC)non2
• Canonical SMILES: CSCCNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C12H18N6OS/c1-20-7-6-13-9-10(14-8-4-2-3-5-8)16-12-11(15-9)17-19-18-12/h8H,2-7H2,1H3,(H,13,15,17)(H,14,16,18)
• InChIKey: HCUJABNVIFNXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.46861
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8194668
• LogD (pH = 7.4): 1.8194749
• Log P: 1.819475
• Molar Refractivity: 85.5203 cm^3
• Polarizability: 29.270416 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.66
• LOG S: -4.01
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5