1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 836225
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NCCCN1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C25H30N6O3/c1-17-22(24(32)26-8-3-9-30-10-12-34-13-11-30)16-28-31(17)25-27-15-19-5-4-18-14-20(33-2)6-7-21(18)23(19)29-25/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,26,32)
• InChIKey: ZUACAFJXARABFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590432
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.94070375
• LogD (pH = 7.4): 2.2591078
• Log P: 2.3868427
• Molar Refractivity: 131.6214 cm^3
• Polarizability: 50.20074 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.7
• LOG S: -4.5
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6