2-tert-butyl-7,7-dimethyl-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 839266
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1cc2c(cc1C)OCO2)(C)C
• Canonical SMILES: Cc1cc2OCOc2cc1CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-14-7-19-20(28-13-27-19)8-15(14)11-24-17-9-23(5,6)10-18-16(17)12-25-21(26-18)22(2,3)4/h7-8,12,17,24H,9-11,13H2,1-6H3
• InChIKey: GMAQRFGVNXVNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-7,7-dimethyl-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: 2-tert-butyl-7,7-dimethyl-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-6,8-dihydro-5H-quinazolin-5-amine
• Synonyms: 2-tert-butyl-7,7-dimethyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.393991
• LogD (pH = 7.4): 4.087349
• Log P: 5.298882
• Molar Refractivity: 110.4995 cm^3
• Polarizability: 43.253616 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -4.64
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4