1-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 553703
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5O2/c22-15(19-6-7-20-11-17-9-14(20)10-19)12-2-1-3-13(8-12)21-5-4-18-16(21)23/h1-3,8-9,11H,4-7,10H2,(H,18,23)
• InChIKey: KWIFTOFYXGCYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)imidazolidin-2-one
• Synonyms: 1-[3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)phenyl]imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8033269
• LogD (pH = 7.4): -0.362032
• Log P: -0.3302244
• Molar Refractivity: 84.8857 cm^3
• Polarizability: 31.527191 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -2.03
• LOG S: -1.05
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2