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

• ChemBase ID: 462909
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: Cc1cc(NCc2nc3ccccc3c(=O)[nH]2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H18N6O/c1-10-8-16(24-17(20-10)11(2)12(3)23-24)19-9-15-21-14-7-5-4-6-13(14)18(25)22-15/h4-8,19H,9H2,1-3H3,(H,21,22,25)
• InChIKey: GNAXRXXETRKYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4654044
• LogD (pH = 7.4): 1.4638573
• Log P: 1.465973
• Molar Refractivity: 108.2757 cm^3
• Polarizability: 34.908382 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.55
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3