(2S)-2-amino-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-4-methylpentan-1-one

• ChemBase ID: 356729
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: N1(C(=O)[C@H](CC(C)C)N)Cc2n(cnc2)CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCn2c(C1)cnc2)N)C
• InChI: InChI=1S/C12H20N4O/c1-9(2)5-11(13)12(17)15-3-4-16-8-14-6-10(16)7-15/h6,8-9,11H,3-5,7,13H2,1-2H3/t11-/m0/s1
• InChIKey: SLPOKNWJLZVTJW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-4-methylpentan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-4-methylpentan-1-one
• Synonyms: (2S)-1-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-4-methyl-1-oxopentan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2542515
• LogD (pH = 7.4): -1.1976329
• Log P: -0.1060363
• Molar Refractivity: 66.1591 cm^3
• Polarizability: 25.721943 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.04
• LOG S: -2.2
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3