N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-(piperazin-1-yl)acetamide

• ChemBase ID: 535490
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CN1CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H21N5O2/c22-15(11-21-9-7-17-8-10-21)18-6-5-14-19-13-4-2-1-3-12(13)16(23)20-14/h1-4,17H,5-11H2,(H,18,22)(H,19,20,23)
• InChIKey: RBGLYYKJWYVFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2-(piperazin-1-yl)acetamide
• Synonyms: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-piperazin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939876
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.76788
• LogD (pH = 7.4): -2.2614934
• Log P: -1.0436932
• Molar Refractivity: 89.0772 cm^3
• Polarizability: 33.259842 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.34
• LOG S: -3.1
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5