2-fluoro-N-({3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

• ChemBase ID: 692022
• Molecular Formular: C27H26FN5O
• Molecular Mass: 455.5266432
• Monoisotopic Mass: 455.2121387
• SMILES: n1c(c(nc2c1cccc2)C)CN1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C27H26FN5O/c1-17-22(14-30-27(34)21-7-3-4-8-23(21)28)20-11-12-33(15-19(20)13-29-17)16-26-18(2)31-24-9-5-6-10-25(24)32-26/h3-10,13H,11-12,14-16H2,1-2H3,(H,30,34)
• InChIKey: ALHKQAKWXOOTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-({3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-({3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)benzamide
• Synonyms: 2-fluoro-N-({3-methyl-7-[(3-methyl-2-quinoxalinyl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4377543
• LogD (pH = 7.4): 2.9058397
• Log P: 3.0728679
• Molar Refractivity: 129.2233 cm^3
• Polarizability: 50.272675 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -5.66
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5