2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 541802
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: c12c(=O)[nH]c(nc1ccc(c1cn(nc1)C)c2)C
• Canonical SMILES: Cn1ncc(c1)c1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C13H12N4O/c1-8-15-12-4-3-9(5-11(12)13(18)16-8)10-6-14-17(2)7-10/h3-7H,1-2H3,(H,15,16,18)
• InChIKey: GUZJAVCZCAYVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-methyl-6-(1-methylpyrazol-4-yl)-3H-quinazolin-4-one
• Synonyms: 2-methyl-6-(1-methyl-1H-pyrazol-4-yl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84510934
• LogD (pH = 7.4): 0.8476041
• Log P: 0.84852594
• Molar Refractivity: 81.4295 cm^3
• Polarizability: 26.335772 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.81
• LOG S: -1.64
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1