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

• ChemBase ID: 748895
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: n1c2c(nc(c1N1[C@H](C(=O)N(CC1)C)C)NCc1ccccc1)non2
• Canonical SMILES: C[C@H]1C(=O)N(C)CCN1c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H19N7O2/c1-11-17(25)23(2)8-9-24(11)16-15(18-10-12-6-4-3-5-7-12)19-13-14(20-16)22-26-21-13/h3-7,11H,8-10H2,1-2H3,(H,18,19,21)/t11-/m0/s1
• InChIKey: PWYKELGWLHHIDE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.659796
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.547775
• LogD (pH = 7.4): 1.547775
• Log P: 1.547775
• Molar Refractivity: 101.0537 cm^3
• Polarizability: 35.169727 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.64
• LOG S: -3.12
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4