1-[6-(pyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one

• ChemBase ID: 624626
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: N1(c2c(cc(c3cncnc3)cc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)c1cncnc1
• InChI: InChI=1S/C15H15N3O/c1-11(19)18-6-2-3-13-7-12(4-5-15(13)18)14-8-16-10-17-9-14/h4-5,7-10H,2-3,6H2,1H3
• InChIKey: LRSDNUMGTZDUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(pyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(pyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• Synonyms: 1-acetyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.28317
• LogD (pH = 7.4): 1.2831941
• Log P: 1.2831944
• Molar Refractivity: 73.748 cm^3
• Polarizability: 29.1764 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -2.48
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1