2-tert-butyl-7,7-dimethyl-N-(oxan-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 629291
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC1CCOCC1)(C)C
• Canonical SMILES: CC1(C)CC(NC2CCOCC2)c2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C19H31N3O/c1-18(2,3)17-20-12-14-15(21-13-6-8-23-9-7-13)10-19(4,5)11-16(14)22-17/h12-13,15,21H,6-11H2,1-5H3
• InChIKey: HKSIBOTYROJKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-7,7-dimethyl-N-(oxan-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: 2-tert-butyl-7,7-dimethyl-N-(oxan-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• Synonyms: 2-tert-butyl-7,7-dimethyl-N-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03272709
• LogD (pH = 7.4): 1.2682053
• Log P: 3.3003652
• Molar Refractivity: 93.5543 cm^3
• Polarizability: 36.766304 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.58
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3