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

• ChemBase ID: 670495
• Molecular Formular: C14H22N6O2
• Molecular Mass: 306.36348
• Monoisotopic Mass: 306.18042397
• SMILES: n1c2c(nc(c1N1CCCCCC1)NC(CO)(C)C)non2
• Canonical SMILES: OCC(Nc1nc2nonc2nc1N1CCCCCC1)(C)C
• InChI: InChI=1S/C14H22N6O2/c1-14(2,9-21)17-12-13(20-7-5-3-4-6-8-20)16-11-10(15-12)18-22-19-11/h21H,3-9H2,1-2H3,(H,15,17,18)
• InChIKey: SCSMREQOTBXYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.745125
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6096543
• LogD (pH = 7.4): 1.6096543
• Log P: 1.6096543
• Molar Refractivity: 88.3083 cm^3
• Polarizability: 30.52827 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.32
• LOG S: -2.87
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 4