2-[4-(pyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 854877
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H17N5O2/c24-17-13-5-1-2-6-14(13)20-16(21-17)18(25)23-11-9-22(10-12-23)15-7-3-4-8-19-15/h1-8H,9-12H2,(H,20,21,24)
• InChIKey: CTDBPSHKGMXFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[4-(pyridin-2-yl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• Synonyms: 2-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7810206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6193294
• LogD (pH = 7.4): 1.310729
• Log P: 1.3295355
• Molar Refractivity: 95.5056 cm^3
• Polarizability: 34.524612 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -4.1
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2