2-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 861137
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)c3c(n1)cccc3)CC)ccn2
• Canonical SMILES: CCc1cc(NCCc2nc3ccccc3c(=O)[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C18H18N6O/c1-2-12-11-17(24-16(21-12)8-10-20-24)19-9-7-15-22-14-6-4-3-5-13(14)18(25)23-15/h3-6,8,10-11,19H,2,7,9H2,1H3,(H,22,23,25)
• InChIKey: IEGCYRSRSPYYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-quinazolin-4-one
• Synonyms: 2-{2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7557671
• LogD (pH = 7.4): 1.7576652
• Log P: 1.75873
• Molar Refractivity: 107.9693 cm^3
• Polarizability: 35.06607 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.47
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5