1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 709473
• Molecular Formular: C25H32N6O2
• Molecular Mass: 448.56058
• Monoisotopic Mass: 448.25867429
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C25H32N6O2/c1-5-30(6-2)14-13-29(3)24(32)21-16-27-31(22(21)17-33-4)25-26-15-19-12-11-18-9-7-8-10-20(18)23(19)28-25/h7-10,15-16H,5-6,11-14,17H2,1-4H3
• InChIKey: FQJZLSKXPKEZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methylpyrazole-4-carboxamide
• Synonyms: N-[2-(diethylamino)ethyl]-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.02912696
• LogD (pH = 7.4): 1.6163859
• Log P: 3.2365632
• Molar Refractivity: 131.9071 cm^3
• Polarizability: 50.329575 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.18
• LOG S: -3.66
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5