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

• ChemBase ID: 364729
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n12c(nc(cc1NCc1[nH]c(=O)c3c(n1)cccc3)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2nc3ccccc3c(=O)[nH]2)n2c(n1)ccn2)C
• InChI: InChI=1S/C18H18N6O/c1-11(2)14-9-17(24-16(22-14)7-8-20-24)19-10-15-21-13-6-4-3-5-12(13)18(25)23-15/h3-9,11,19H,10H2,1-2H3,(H,21,23,25)
• InChIKey: JHOZNIHULUYIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0644326
• LogD (pH = 7.4): 2.0625894
• Log P: 2.0647035
• Molar Refractivity: 107.8444 cm^3
• Polarizability: 35.065285 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: 2.2
• LOG S: -3.52
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4