2-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 655927
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c12c(c(nc(n1)CC)NCCc1[nH]c(=O)c3c(n1)cccc3)cnn2C
• Canonical SMILES: CCc1nc(NCCc2nc3ccccc3c(=O)[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-3-14-22-16(12-10-20-25(2)17(12)23-14)19-9-8-15-21-13-7-5-4-6-11(13)18(26)24-15/h4-7,10H,3,8-9H2,1-2H3,(H,19,22,23)(H,21,24,26)
• InChIKey: WPCIHDBNBWAMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[2-({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-3H-quinazolin-4-one
• Synonyms: 2-{2-[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7006178
• LogD (pH = 7.4): 1.7019358
• Log P: 1.7030666
• Molar Refractivity: 113.1948 cm^3
• Polarizability: 36.63568 Å^3
• Polar Surface Area: 97.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.88
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5