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

• ChemBase ID: 619114
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)CCCn1ncnc1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)CCCn1cncn1
• InChI: InChI=1S/C16H18N6O2/c1-21(15(23)7-4-8-22-11-17-10-18-22)9-14-19-13-6-3-2-5-12(13)16(24)20-14/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,19,20,24)
• InChIKey: OTRYKZJVPATZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16725704
• LogD (pH = 7.4): -0.16869575
• Log P: -0.16657747
• Molar Refractivity: 102.1209 cm^3
• Polarizability: 32.810886 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.67
• LOG S: -2.32
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 6