N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 468894
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cc3CCCCc3[nH]c1=O)CCNC2
• InChI: InChI=1S/C20H24N4O2/c1-12-17(15-6-7-21-9-14(15)10-22-12)11-23-19(25)16-8-13-4-2-3-5-18(13)24-20(16)26/h8,10,21H,2-7,9,11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: NCXQFUSUXCGZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.967967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.822674
• LogD (pH = 7.4): -1.2903644
• Log P: 0.20604578
• Molar Refractivity: 101.8672 cm^3
• Polarizability: 38.166237 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.09
• LOG S: -1.7
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3