6-amino-4-(2-phenylethyl)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase ID: 5891
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: C(Cc1c2nc(N)[nH]c(=O)c2cc2[nH]cnc12)c1ccccc1
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)c(CCc1ccccc1)c1c(c2)[nH]cn1
• InChI: InChI=1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)
• InChIKey: PBZAIUVFRISTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-(2-phenylethyl)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC Traditional name: 6-amino-4-(2-phenylethyl)-1H,7H-imidazo[4,5-g]quinazolin-8-one
• Synonyms: 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

Database IDs

• PubChem SID: 99444738; 160969318
• PubChem CID: 5326928

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.094592
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.300105
• LogD (pH = 7.4): 2.3193822
• Log P: 2.3196826
• Molar Refractivity: 89.4374 cm^3
• Polarizability: 33.558784 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.91
• LOG S: -3.97
• Solubility (Water): 3.25e-02 g/l

DETAILS

DrugBank - DB08267

Drug information: experimental