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

• ChemBase ID: 377001
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4ccccc4)c(nc3)C)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C26H28N4O2/c1-17-13-18(2)29-25(17)26(32)30-12-11-22-21(16-30)14-27-19(3)23(22)15-28-24(31)10-9-20-7-5-4-6-8-20/h4-10,13-14,29H,11-12,15-16H2,1-3H3,(H,28,31)/b10-9+
• InChIKey: OPGAXCJCUSWFPQ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.795418
• LogD (pH = 7.4): 2.9635396
• Log P: 2.9662125
• Molar Refractivity: 128.4472 cm^3
• Polarizability: 47.647366 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -7.32
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5