N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 644617
• Molecular Formular: C32H32FN5O2
• Molecular Mass: 537.6271832
• Monoisotopic Mass: 537.25400351
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)N(C)C)CCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C32H32FN5O2/c1-20-9-12-23-18-24(30(37(3)4)34-28(23)17-20)19-38(16-15-22-10-13-25(33)14-11-22)32(40)21(2)29-26-7-5-6-8-27(26)31(39)36-35-29/h5-14,17-18,21H,15-16,19H2,1-4H3,(H,36,39)
• InChIKey: NVRKUQZNBFHWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.595622
• LogD (pH = 7.4): 6.149335
• Log P: 6.164545
• Molar Refractivity: 156.4317 cm^3
• Polarizability: 59.270515 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.18
• LOG S: -8.01
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7