N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 852993
• Molecular Formular: C23H25N3O4S
• Molecular Mass: 439.5273
• Monoisotopic Mass: 439.1565773
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C23H25N3O4S/c1-14-19(11-25-21(28)15-5-7-31-13-15)18-4-6-26(12-16(18)10-24-14)22(29)20-8-17(27)9-23(2,3)30-20/h5,7-8,10,13H,4,6,9,11-12H2,1-3H3,(H,25,28)
• InChIKey: BKWHAYSWEANIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-({7-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2452817
• LogD (pH = 7.4): 1.4134018
• Log P: 1.4160746
• Molar Refractivity: 119.7399 cm^3
• Polarizability: 44.70173 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -5.62
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4