1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 831071
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C25H30N6O3/c1-33-17-22-21(24(32)26-9-4-10-30-11-13-34-14-12-30)16-28-31(22)25-27-15-19-8-7-18-5-2-3-6-20(18)23(19)29-25/h2-3,5-6,15-16H,4,7-14,17H2,1H3,(H,26,32)
• InChIKey: FNGPDABBVUQBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(methoxymethyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041667
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7181497
• LogD (pH = 7.4): 2.019145
• Log P: 2.1407306
• Molar Refractivity: 131.4531 cm^3
• Polarizability: 50.292313 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.18
• LOG S: -4.15
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7