1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 647549
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC(=CC1)c1ccccc1)cccn2
• InChI: InChI=1S/C19H18N4O/c1-14-17(23-11-5-10-20-19(23)21-14)18(24)22-12-8-16(9-13-22)15-6-3-2-4-7-15/h2-8,10-11H,9,12-13H2,1H3
• InChIKey: FOEYRDLJERLYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenyl-3,6-dihydro-2H-pyridine
• Synonyms: 2-methyl-3-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.316834
• LogD (pH = 7.4): 1.3169082
• Log P: 1.3169091
• Molar Refractivity: 95.612 cm^3
• Polarizability: 34.916023 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.39
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2