6-chloro-2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}imidazo[1,2-a]pyrimidine

• ChemBase ID: 478456
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cn2c(n1)ncc(c2)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-2-13-14-4-3-5-20(14)6-7-22(13)15(23)12-10-21-9-11(17)8-18-16(21)19-12/h3-5,8-10,13H,2,6-7H2,1H3
• InChIKey: MEFZOCRJHFPIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 6-chloro-2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}imidazo[1,2-a]pyrimidine
• Synonyms: 6-chloro-2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.810783
• LogD (pH = 7.4): 1.8107891
• Log P: 1.8107892
• Molar Refractivity: 89.2136 cm^3
• Polarizability: 32.96039 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.81
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 2