(2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(5-methylpyrazine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide

• ChemBase ID: 341945
• Molecular Formular: C25H24FN5O2
• Molecular Mass: 445.4887632
• Monoisotopic Mass: 445.19140325
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C25H24FN5O2/c1-16-11-29-23(14-27-16)25(33)31-10-9-20-19(15-31)12-28-17(2)21(20)13-30-24(32)8-7-18-5-3-4-6-22(18)26/h3-8,11-12,14H,9-10,13,15H2,1-2H3,(H,30,32)/b8-7+
• InChIKey: ZFLQWDYOTPNKQO-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(5-methylpyrazine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(5-methylpyrazine-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[(5-methyl-2-pyrazinyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3459015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3071266
• LogD (pH = 7.4): 1.4752493
• Log P: 1.4779222
• Molar Refractivity: 123.7421 cm^3
• Polarizability: 46.06618 Å^3
• Polar Surface Area: 88.08 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: 2.04
• LOG S: -6.55
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5