N3-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 712706
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O3/c18-17(25)22-9-3-4-11(10-22)15(23)19-8-7-14-20-13-6-2-1-5-12(13)16(24)21-14/h1-2,5-6,11H,3-4,7-10H2,(H2,18,25)(H,19,23)(H,20,21,24)
• InChIKey: GWJSPIRIQNRSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896275
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5622705
• LogD (pH = 7.4): -0.5599895
• Log P: -0.5589479
• Molar Refractivity: 93.413 cm^3
• Polarizability: 34.446438 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.45
• LOG S: -1.78
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 4