N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 532330
• Molecular Formular: C34H38N6O3
• Molecular Mass: 578.70392
• Monoisotopic Mass: 578.30053911
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)N1CCN(C(=O)C)CC1)CCC1=CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)c1cnc2n(c1=O)cccc2)CCC1=CCCCC1
• InChI: InChI=1S/C34H38N6O3/c1-24-11-12-30-27(20-24)21-28(32(36-30)38-18-16-37(17-19-38)25(2)41)23-39(15-13-26-8-4-3-5-9-26)33(42)29-22-35-31-10-6-7-14-40(31)34(29)43/h6-8,10-12,14,20-22H,3-5,9,13,15-19,23H2,1-2H3
• InChIKey: LSHPZVVUMFTWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6586764
• LogD (pH = 7.4): 4.006134
• Log P: 4.013102
• Molar Refractivity: 170.5305 cm^3
• Polarizability: 64.507515 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -5.64
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 7