3-[2-(piperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 862993
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(=O)n(cnc2c1cccc2)CCN1CCNCC1
• Canonical SMILES: O=c1n(CCN2CCNCC2)cnc2c1cccc2
• InChI: InChI=1S/C14H18N4O/c19-14-12-3-1-2-4-13(12)16-11-18(14)10-9-17-7-5-15-6-8-17/h1-4,11,15H,5-10H2
• InChIKey: AOHJPOVFKDTZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(piperazin-1-yl)ethyl]quinazolin-4-one
• Synonyms: 3-(2-piperazin-1-ylethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6951356
• LogD (pH = 7.4): -1.3784373
• Log P: 0.43113402
• Molar Refractivity: 76.5706 cm^3
• Polarizability: 28.352037 Å^3
• Polar Surface Area: 47.94 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: 0.28
• LOG S: -2.63
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3