N-[(2,3-difluorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 777479
• Molecular Formular: C21H26F2N4O
• Molecular Mass: 388.4541464
• Monoisotopic Mass: 388.20746791
• SMILES: c1(nc2c(C(NCc3c(c(F)ccc3)F)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1F)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H26F2N4O/c1-21(2)10-17(24-12-14-4-3-5-16(22)19(14)23)15-13-25-20(26-18(15)11-21)27-6-8-28-9-7-27/h3-5,13,17,24H,6-12H2,1-2H3
• InChIKey: ZFALIGSUQHSCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• Synonyms: N-(2,3-difluorobenzyl)-7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2379026
• LogD (pH = 7.4): 2.9686427
• Log P: 3.6360657
• Molar Refractivity: 105.2465 cm^3
• Polarizability: 39.555546 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -5.46
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4