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

• ChemBase ID: 837719
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2cc(NCC(=O)OCC)ccc2)Cc2n(cnc2)CC1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N4O3/c1-2-24-16(22)10-19-14-5-3-4-13(8-14)17(23)20-6-7-21-12-18-9-15(21)11-20/h3-5,8-9,12,19H,2,6-7,10-11H2,1H3
• InChIKey: MVGADPKRTVRCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17026837
• LogD (pH = 7.4): 0.27104914
• Log P: 0.30285704
• Molar Refractivity: 91.0985 cm^3
• Polarizability: 33.667294 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.49
• LOG S: -2.49
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6