2-tert-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 653736
• Molecular Formular: C20H31N5
• Molecular Mass: 341.49364
• Monoisotopic Mass: 341.25794602
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1n(ccn1)CC)(C)C
• Canonical SMILES: CCn1ccnc1CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H31N5/c1-7-25-9-8-21-17(25)13-22-15-10-20(5,6)11-16-14(15)12-23-18(24-16)19(2,3)4/h8-9,12,15,22H,7,10-11,13H2,1-6H3
• InChIKey: BVBARKDBWRRHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: 2-tert-butyl-N-[(1-ethylimidazol-2-yl)methyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• Synonyms: 2-tert-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1329126
• LogD (pH = 7.4): 3.5167923
• Log P: 3.7078068
• Molar Refractivity: 101.6185 cm^3
• Polarizability: 39.447807 Å^3
• Polar Surface Area: 55.63 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: 2.42
• LOG S: -4.39
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4