6-chloro-7-[(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxopropan-2-yl)oxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 566691
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: N1(C(=O)C(Oc2cc3c(c(cc(=O)o3)C)cc2Cl)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)C(Oc1cc2oc(=O)cc(c2cc1Cl)C)C
• InChI: InChI=1S/C19H18ClN3O4/c1-11-5-18(24)27-16-7-17(15(20)6-14(11)16)26-12(2)19(25)22-3-4-23-10-21-8-13(23)9-22/h5-8,10,12H,3-4,9H2,1-2H3
• InChIKey: LRDROPIGRRXYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxopropan-2-yl)oxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[(1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxopropan-2-yl)oxy]-4-methylchromen-2-one
• Synonyms: 6-chloro-7-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-1-methyl-2-oxoethoxy]-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.21703
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3213185
• LogD (pH = 7.4): 1.7626263
• Log P: 1.79444
• Molar Refractivity: 99.6653 cm^3
• Polarizability: 38.110725 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -3.43
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3