6-(3-benzoylpiperidin-1-yl)-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 439450
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1c2c(nc(c1N1CC(C(=O)c3ccccc3)CCC1)NC1CC1)non2
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C19H20N6O2/c26-15(12-5-2-1-3-6-12)13-7-4-10-25(11-13)19-18(20-14-8-9-14)21-16-17(22-19)24-27-23-16/h1-3,5-6,13-14H,4,7-11H2,(H,20,21,23)
• InChIKey: YYPOHMCIJWESSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-benzoylpiperidin-1-yl)-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(3-benzoylpiperidin-1-yl)-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: {1-[6-(cyclopropylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23257
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7564914
• LogD (pH = 7.4): 2.7564914
• Log P: 2.7564914
• Molar Refractivity: 105.4722 cm^3
• Polarizability: 36.945843 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.94
• LOG S: -4.95
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5