6-(azepan-1-yl)-N-[3-(1H-pyrazol-1-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 644397
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12nc(c(nc1non2)NCCCn1nccc1)N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1NCCCn1cccn1
• InChI: InChI=1S/C16H22N8O/c1-2-4-10-23(9-3-1)16-15(19-13-14(20-16)22-25-21-13)17-7-5-11-24-12-6-8-18-24/h6,8,12H,1-5,7,9-11H2,(H,17,19,21)
• InChIKey: NPCXKXUDHNLQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-[3-(1H-pyrazol-1-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(azepan-1-yl)-N-[3-(pyrazol-1-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1-azepanyl)-N-[3-(1H-pyrazol-1-yl)propyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.286764
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8920095
• LogD (pH = 7.4): 1.8921436
• Log P: 1.8921453
• Molar Refractivity: 110.8168 cm^3
• Polarizability: 34.375195 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.88
• LOG S: -4.33
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6