N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 358082
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c12nc(c(nc1non2)NCc1cc(n2nccc2)ccc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H18N8O/c1-2-9-25(8-1)18-17(21-15-16(22-18)24-27-23-15)19-12-13-5-3-6-14(11-13)26-10-4-7-20-26/h3-7,10-11H,1-2,8-9,12H2,(H,19,21,23)
• InChIKey: MDWRLWCYSRYHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-{[3-(pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[3-(1H-pyrazol-1-yl)benzyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.729097
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.523702
• LogD (pH = 7.4): 2.5237582
• Log P: 2.523759
• Molar Refractivity: 106.7313 cm^3
• Polarizability: 37.30597 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.76
• LOG S: -5.44
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5