6-{3-[1-(dimethylamino)ethyl]phenyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 546683
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1ccc2c(c1)c(=O)[nH]cn2)N(C)C
• InChI: InChI=1S/C18H19N3O/c1-12(21(2)3)13-5-4-6-14(9-13)15-7-8-17-16(10-15)18(22)20-11-19-17/h4-12H,1-3H3,(H,19,20,22)
• InChIKey: RLUNXGBQCZAZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(dimethylamino)ethyl]phenyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-{3-[1-(dimethylamino)ethyl]phenyl}-3H-quinazolin-4-one
• Synonyms: 6-{3-[1-(dimethylamino)ethyl]phenyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.263939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62670577
• LogD (pH = 7.4): 0.7443764
• Log P: 2.4541016
• Molar Refractivity: 90.9971 cm^3
• Polarizability: 34.858845 Å^3
• Polar Surface Area: 44.7 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: 2.64
• LOG S: -3.59
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3