quinazoline-2,4,6-triamine

• ChemBase ID: 2263
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(N)ccc2nc(N)nc(c2c1)N
• Canonical SMILES: Nc1ccc2c(c1)c(N)nc(n2)N
• InChI: InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)
• InChIKey: LJBWEZVYRBKOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-2,4,6-triamine
• IUPAC Traditional name: @2,4,6-triaminoquinazoline
• Synonyms: 2,4,6-Triaminoquinazoline

Database IDs

• PubChem SID: 160965716; 46508636
• PubChem CID: 292661

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.646952
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3779778
• LogD (pH = 7.4): -0.099251
• Log P: 0.21152823
• Molar Refractivity: 53.1612 cm^3
• Polarizability: 19.452578 Å^3
• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.27
• LOG S: -1.5
• Solubility (Water): 5.51e+00 g/l

DETAILS

DrugBank - DB02532

Drug information: experimental