4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 760549
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H21N5O2/c26-18-11-17(24-16-7-2-1-6-15(16)18)19(27)23-12-14-5-3-10-25(13-14)20-21-8-4-9-22-20/h1-2,4,6-9,11,14H,3,5,10,12-13H2,(H,23,27)(H,24,26)
• InChIKey: XGZBZQJRGKOLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-quinoline-2-carboxamide
• Synonyms: 4-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.354155
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1668303
• LogD (pH = 7.4): 2.126247
• Log P: 2.1696494
• Molar Refractivity: 106.322 cm^3
• Polarizability: 38.394726 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.32
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4