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

• ChemBase ID: 629323
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCn1nnc(c1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCn1nnc(c1)C
• InChI: InChI=1S/C15H16N6O2/c1-11-8-21(19-18-11)7-6-16-14(22)9-20-10-17-13-5-3-2-4-12(13)15(20)23/h2-5,8,10H,6-7,9H2,1H3,(H,16,22)
• InChIKey: HYSWBXCSUHQYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17793307
• LogD (pH = 7.4): -0.17680456
• Log P: -0.17679012
• Molar Refractivity: 96.5405 cm^3
• Polarizability: 30.91209 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -2.56
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5