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

• ChemBase ID: 318209
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(Cc1n(ccn1)C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCCC1)Cc1nccn1C
• InChI: InChI=1S/C16H22N8O/c1-22-10-7-17-12(22)11-23(2)15-16(24-8-5-3-4-6-9-24)19-14-13(18-15)20-25-21-14/h7,10H,3-6,8-9,11H2,1-2H3
• InChIKey: BBTMSVXOQZYBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5913218
• LogD (pH = 7.4): 2.1229966
• Log P: 2.1407158
• Molar Refractivity: 98.9849 cm^3
• Polarizability: 34.37815 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.05
• LOG S: -3.06
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 4