N5-{[2-(difluoromethoxy)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 324831
• Molecular Formular: C18H22F2N4O
• Molecular Mass: 348.3902864
• Monoisotopic Mass: 348.17616778
• SMILES: c1(nc2c(cn1)C(NCc1c(OC(F)F)cccc1)CCC2)N(C)C
• Canonical SMILES: FC(Oc1ccccc1CNC1CCCc2c1cnc(n2)N(C)C)F
• InChI: InChI=1S/C18H22F2N4O/c1-24(2)18-22-11-13-14(7-5-8-15(13)23-18)21-10-12-6-3-4-9-16(12)25-17(19)20/h3-4,6,9,11,14,17,21H,5,7-8,10H2,1-2H3
• InChIKey: YKKISIZDWBEBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-{[2-(difluoromethoxy)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N5-{[2-(difluoromethoxy)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• Synonyms: N~5~-[2-(difluoromethoxy)benzyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2058356
• LogD (pH = 7.4): 2.9388063
• Log P: 3.751183
• Molar Refractivity: 93.1876 cm^3
• Polarizability: 34.82874 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.26
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5