N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine

• ChemBase ID: 6066
• Molecular Formular: C18H15N5
• Molecular Mass: 301.3452
• Monoisotopic Mass: 301.13274551
• SMILES: c1ccccc1c1nc(c2c(n1)cccc2)Nc1cc(C)[nH]n1
• Canonical SMILES: Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
• InChIKey: JYCUVOXSZBECAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
• IUPAC Traditional name: N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
• Synonyms: N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE

Database IDs

• PubChem SID: 160969491; 99444925
• PubChem CID: 6419766

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.957714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.78828
• LogD (pH = 7.4): 4.8017006
• Log P: 4.801885
• Molar Refractivity: 102.1619 cm^3
• Polarizability: 35.676872 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.9
• LOG S: -4.28
• Solubility (Water): 1.57e-02 g/l

DETAILS

DrugBank - DB08454

Drug information: experimental