N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine

• ChemBase ID: 3334
• Molecular Formular: C23H19F2N3
• Molecular Mass: 375.4138664
• Monoisotopic Mass: 375.15470406
• SMILES: C[C@H](Nc1ncnc2c1cc(F)c(F)c2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C[C@@H](C(c1ccccc1)c1ccccc1)Nc1ncnc2c1cc(F)c(c2)F
• InChI: InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1
• InChIKey: WVGZKPGUHOZIJQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine
• IUPAC Traditional name: N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine
• Synonyms: (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine

Database IDs

• PubChem SID: 160966775; 46509157
• PubChem CID: 5496989

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.067074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6993065
• LogD (pH = 7.4): 5.706101
• Log P: 5.706188
• Molar Refractivity: 108.0936 cm^3
• Polarizability: 41.11276 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.24
• LOG S: -6.04
• Solubility (Water): 3.44e-04 g/l

DETAILS

DrugBank - DB03678

Drug information: experimental