N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide

• ChemBase ID: 4969
• Molecular Formular: C15H14F2N4O2
• Molecular Mass: 320.2940664
• Monoisotopic Mass: 320.10848215
• SMILES: c1cc(c2c(c1F)N[C@H](N=C2N)CCNC(=O)c1ccoc1)F
• Canonical SMILES: O=C(c1ccoc1)NCC[C@H]1N=C(N)c2c(N1)c(F)ccc2F
• InChI: InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
• InChIKey: BOAUWUUBSXECNL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide
• IUPAC Traditional name: N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide
• Synonyms: N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE

Database IDs

• PubChem SID: 99443789; 160968401
• PubChem CID: 24941258

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.14679
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6279355
• LogD (pH = 7.4): 1.2947116
• Log P: 1.3165114
• Molar Refractivity: 80.6368 cm^3
• Polarizability: 28.79243 Å^3
• Polar Surface Area: 92.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -3.29
• Solubility (Water): 1.64e-01 g/l

DETAILS

DrugBank - DB07318

Drug information: experimental