1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-(2-methoxyethyl)piperazine

• ChemBase ID: 719313
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC
• InChI: InChI=1S/C25H30N6O3/c1-17-22(24(32)30-10-8-29(9-11-30)12-13-33-2)16-27-31(17)25-26-15-19-5-4-18-14-20(34-3)6-7-21(18)23(19)28-25/h6-7,14-16H,4-5,8-13H2,1-3H3
• InChIKey: TXDVMEDBPNOGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-(2-methoxyethyl)piperazine
• IUPAC Traditional name: 1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-4-(2-methoxyethyl)piperazine
• Synonyms: 8-methoxy-2-(4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3829246
• LogD (pH = 7.4): 2.481133
• Log P: 2.550559
• Molar Refractivity: 131.6527 cm^3
• Polarizability: 50.200607 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.76
• LOG S: -3.18
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4