(3S)-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethylpiperazin-2-one

• ChemBase ID: 722001
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: n1c(c(nc2c1non2)NC1CCCC1)N1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: C[C@H]1C(=O)N(C)CCN1c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C15H21N7O2/c1-9-15(23)21(2)7-8-22(9)14-13(16-10-5-3-4-6-10)17-11-12(18-14)20-24-19-11/h9-10H,3-8H2,1-2H3,(H,16,17,19)/t9-/m0/s1
• InChIKey: OMDHWWANHLRNHS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethylpiperazin-2-one
• IUPAC Traditional name: (3S)-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethylpiperazin-2-one
• Synonyms: (3S*)-4-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.477926
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1780038
• LogD (pH = 7.4): 1.1780038
• Log P: 1.1780038
• Molar Refractivity: 92.8543 cm^3
• Polarizability: 32.265587 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.67
• LOG S: -2.5
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3