3-(3-aminopropyl)-7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 655723
• Molecular Formular: C11H12FN3O
• Molecular Mass: 221.2308832
• Monoisotopic Mass: 221.09644024
• SMILES: c1(=O)c2c(ncn1CCCN)cc(cc2)F
• Canonical SMILES: NCCCn1cnc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C11H12FN3O/c12-8-2-3-9-10(6-8)14-7-15(11(9)16)5-1-4-13/h2-3,6-7H,1,4-5,13H2
• InChIKey: DDINGHIOWHDUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopropyl)-7-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-aminopropyl)-7-fluoroquinazolin-4-one
• Synonyms: 3-(3-aminopropyl)-7-fluoroquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.654493
• LogD (pH = 7.4): -1.9297493
• Log P: 0.35409573
• Molar Refractivity: 60.8277 cm^3
• Polarizability: 21.732273 Å^3
• Polar Surface Area: 58.69 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: 0.46
• LOG S: -1.21
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3