N6-cyclopropyl-N5-methyl-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 714135
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: n1c2c(nc(c1N(Cc1ccc(n3nccc3)cc1)C)NC1CC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H18N8O/c1-25(11-12-3-7-14(8-4-12)26-10-2-9-19-26)18-17(20-13-5-6-13)21-15-16(22-18)24-27-23-15/h2-4,7-10,13H,5-6,11H2,1H3,(H,20,21,23)
• InChIKey: KRAFTJWQCBHYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N5-methyl-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-cyclopropyl-N5-methyl-N5-{[4-(pyrazol-1-yl)phenyl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-cyclopropyl-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.545197
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.583469
• LogD (pH = 7.4): 2.5835252
• Log P: 2.583526
• Molar Refractivity: 106.4015 cm^3
• Polarizability: 37.305676 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.8
• LOG S: -4.77
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6