4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 601732
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H19N7O2/c25-12-23-7-4-8-24(10-9-23)17-16(18-11-13-5-2-1-3-6-13)19-14-15(20-17)22-26-21-14/h1-3,5-6,12H,4,7-11H2,(H,18,19,21)
• InChIKey: NRVLSNHGXTVUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.725838
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1174178
• LogD (pH = 7.4): 1.1174178
• Log P: 1.1174178
• Molar Refractivity: 101.5248 cm^3
• Polarizability: 35.169914 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -3.16
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4