3-[1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 701708
• Molecular Formular: C28H28N6O2
• Molecular Mass: 480.56092
• Monoisotopic Mass: 480.22737417
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C28H28N6O2/c1-18-24(27(35)33-13-4-3-7-25(33)20-6-5-12-29-15-20)17-31-34(18)28-30-16-21-9-8-19-14-22(36-2)10-11-23(19)26(21)32-28/h5-6,10-12,14-17,25H,3-4,7-9,13H2,1-2H3
• InChIKey: NWUZKLADPYSMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 8-methoxy-2-(5-methyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.098753
• LogD (pH = 7.4): 4.1663957
• Log P: 4.167349
• Molar Refractivity: 138.827 cm^3
• Polarizability: 52.989456 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.85
• LOG S: -5.78
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 3