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

• ChemBase ID: 746965
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c1(nc2c(C(NCc3cc(c(cc3)OC)F)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C22H29FN4O2/c1-22(2)11-18(24-13-15-4-5-20(28-3)17(23)10-15)16-14-25-21(26-19(16)12-22)27-6-8-29-9-7-27/h4-5,10,14,18,24H,6-9,11-13H2,1-3H3
• InChIKey: PKMBCODZOOZORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5287348
• LogD (pH = 7.4): 2.2011828
• Log P: 3.3356926
• Molar Refractivity: 111.4933 cm^3
• Polarizability: 42.390778 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.39
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4