2-(ethylamino)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 364324
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H18N6O2/c1-2-18-17-20-9-11(10-21-17)15(24)19-8-7-14-22-13-6-4-3-5-12(13)16(25)23-14/h3-6,9-10H,2,7-8H2,1H3,(H,19,24)(H,18,20,21)(H,22,23,25)
• InChIKey: LLNFVISRRLFENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896208
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.34079376
• LogD (pH = 7.4): 0.34316328
• Log P: 0.34420618
• Molar Refractivity: 97.116 cm^3
• Polarizability: 34.17339 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.19
• LOG S: -3.14
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6