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

• ChemBase ID: 862258
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)c3c(n1)cccc3)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H18N6O/c1-11-9-16(24-17(20-11)10-12(2)23-24)19-8-7-15-21-14-6-4-3-5-13(14)18(25)22-15/h3-6,9-10,19H,7-8H2,1-2H3,(H,21,22,25)
• InChIKey: UUAUOFDVLPVEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1862307
• LogD (pH = 7.4): 1.188497
• Log P: 1.1895643
• Molar Refractivity: 107.9339 cm^3
• Polarizability: 34.987957 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.42
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4