1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 793682
• Molecular Formular: C26H32N6O3
• Molecular Mass: 476.57068
• Monoisotopic Mass: 476.25358891
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C26H32N6O3/c1-17-22(24(33)28-16-26(2,3)31-9-11-35-12-10-31)15-29-32(17)25-27-14-19-6-5-18-7-8-20(34-4)13-21(18)23(19)30-25/h7-8,13-15H,5-6,9-12,16H2,1-4H3,(H,28,33)
• InChIKey: KYQVPPHHESYZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.565885
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.021703
• LogD (pH = 7.4): 2.9770315
• Log P: 3.0240347
• Molar Refractivity: 135.813 cm^3
• Polarizability: 52.044086 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.2
• LOG S: -4.68
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5