1-(2-{[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-3-ol

• ChemBase ID: 689432
• Molecular Formular: C17H27N7O2
• Molecular Mass: 361.44198
• Monoisotopic Mass: 361.22262314
• SMILES: c12nc(c(nc1non2)NCCN1CC(O)CCC1)N1CCCCCC1
• Canonical SMILES: OC1CCCN(C1)CCNc1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C17H27N7O2/c25-13-6-5-8-23(12-13)11-7-18-16-17(24-9-3-1-2-4-10-24)20-15-14(19-16)21-26-22-15/h13,25H,1-12H2,(H,18,19,21)
• InChIKey: DXOZCZXNAAFTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-3-ol
• Synonyms: 1-(2-{[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885489
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.0786769
• LogD (pH = 7.4): 0.68639964
• Log P: 1.3967116
• Molar Refractivity: 104.4816 cm^3
• Polarizability: 36.833046 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.51
• LOG S: -2.77
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 5