3-(1-hydroxy-3-methylbutan-2-yl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 496421
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C(C(C)C)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)ccc(c2C)C)C(C)C
• InChI: InChI=1S/C15H20N2O2/c1-9(2)13(7-18)17-8-16-14-11(4)10(3)5-6-12(14)15(17)19/h5-6,8-9,13,18H,7H2,1-4H3
• InChIKey: BWQKYLHSOXAIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxy-3-methylbutan-2-yl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(1-hydroxy-3-methylbutan-2-yl)-7,8-dimethylquinazolin-4-one
• Synonyms: 3-[1-(hydroxymethyl)-2-methylpropyl]-7,8-dimethylquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5885353
• LogD (pH = 7.4): 2.58922
• Log P: 2.5892289
• Molar Refractivity: 77.5852 cm^3
• Polarizability: 28.337317 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -2.96
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3