5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine

• ChemBase ID: 1725
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: c12c(c(nc(n1)N)N)c(ccc2)Sc1ccc(cc1)C(C)(C)C
• Canonical SMILES: Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
• InChIKey: MNYDVPDMLAJJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine
• IUPAC Traditional name: 5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine
• Synonyms: 5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine

Database IDs

• PubChem SID: 160965181; 46504477
• PubChem CID: 3537

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.669441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7248333
• LogD (pH = 7.4): 4.713362
• Log P: 4.77426
• Molar Refractivity: 99.8108 cm^3
• Polarizability: 38.2859 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.47
• LOG S: -5.07
• Solubility (Water): 2.78e-03 g/l

DETAILS

DrugBank - DB01958

Drug information: experimental