(2E)-N-({3-methyl-7-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide

• ChemBase ID: 594953
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(=O)Cc2cn(cc2)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccn(c1)C)/C=C/c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-19-24(16-28-25(31)9-8-20-6-4-3-5-7-20)23-11-13-30(18-22(23)15-27-19)26(32)14-21-10-12-29(2)17-21/h3-10,12,15,17H,11,13-14,16,18H2,1-2H3,(H,28,31)/b9-8+
• InChIKey: GOAJHKCDKAATHP-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({3-methyl-7-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-({3-methyl-7-[2-(1-methylpyrrol-3-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• Synonyms: (2E)-N-({3-methyl-7-[(1-methyl-1H-pyrrol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.347666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3662503
• LogD (pH = 7.4): 2.534397
• Log P: 2.5370703
• Molar Refractivity: 127.3269 cm^3
• Polarizability: 47.9346 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -6.59
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6