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

• ChemBase ID: 752983
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)c3c(n1)cccc3)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCc2nc3ccccc3c(=O)[nH]2)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H20N6O/c1-12(2)15-11-18(25-17(23-15)8-10-21-25)20-9-7-16-22-14-6-4-3-5-13(14)19(26)24-16/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,22,24,26)
• InChIKey: VEYPJRVIRGOHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.29876
• LogD (pH = 7.4): 2.300651
• Log P: 2.3017163
• Molar Refractivity: 112.5438 cm^3
• Polarizability: 36.903713 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: 2.5
• LOG S: -3.88
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5