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

• ChemBase ID: 369104
• Molecular Formular: C20H22N8O
• Molecular Mass: 390.44168
• Monoisotopic Mass: 390.19165736
• SMILES: n1c2c(nc(c1N1CCCC1)NC(CCn1cncc1)c1ccccc1)non2
• Canonical SMILES: c1ccc(cc1)C(Nc1nc2nonc2nc1N1CCCC1)CCn1cncc1
• InChI: InChI=1S/C20H22N8O/c1-2-6-15(7-3-1)16(8-12-27-13-9-21-14-27)22-19-20(28-10-4-5-11-28)24-18-17(23-19)25-29-26-18/h1-3,6-7,9,13-14,16H,4-5,8,10-12H2,(H,22,23,25)
• InChIKey: AXQJBMQXGISMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960958
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9317768
• LogD (pH = 7.4): 2.3959506
• Log P: 2.4645941
• Molar Refractivity: 114.8457 cm^3
• Polarizability: 40.24945 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.65
• LOG S: -5.12
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 7