2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 2327
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: C(CC)SCc1c2nc([nH]c(=O)c2cc(N)c1)N
• Canonical SMILES: CCCSCc1cc(N)cc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
• InChIKey: RSKNEWMEOVQZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2,6-diamino-8-[(propylsulfanyl)methyl]-3H-quinazolin-4-one
• Synonyms: 2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One

Database IDs

• PubChem SID: 46505445; 160965779
• PubChem CID: 446623

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.396454
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8164568
• LogD (pH = 7.4): 1.3043686
• Log P: 1.3147169
• Molar Refractivity: 77.7064 cm^3
• Polarizability: 27.690659 Å^3
• Polar Surface Area: 93.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -2.78
• Solubility (Water): 4.35e-01 g/l

DETAILS

DrugBank - DB02599

Drug information: experimental