2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 704410
• Molecular Formular: C18H15N7O2
• Molecular Mass: 361.3574
• Monoisotopic Mass: 361.12872276
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H15N7O2/c26-16(10-25-11-21-14-4-2-1-3-13(14)18(25)27)20-9-15-22-17(24-23-15)12-5-7-19-8-6-12/h1-8,11H,9-10H2,(H,20,26)(H,22,23,24)
• InChIKey: FJRISUFFUJAQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: 2-(4-oxo-3(4H)-quinazolinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7640853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.44361824
• LogD (pH = 7.4): 0.29734886
• Log P: 0.44819868
• Molar Refractivity: 110.6549 cm^3
• Polarizability: 36.641846 Å^3
• Polar Surface Area: 116.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -3.35
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 5