N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide

• ChemBase ID: 6074
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: O=C(C=C)Nc1cc2c(cc1)ncnc2Nc1ccccc1
• Canonical SMILES: C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccccc1
• InChI: InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
• InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide
• IUPAC Traditional name: N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide
• Synonyms: N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE

Database IDs

• PubChem SID: 99444933; 160969499
• PubChem CID: 10401956

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4409032
• LogD (pH = 7.4): 3.4532888
• Log P: 3.4534492
• Molar Refractivity: 87.1109 cm^3
• Polarizability: 33.281376 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.16
• Solubility (Water): 1.99e-02 g/l

DETAILS

DrugBank - DB08462

Drug information: experimental