N-({3-methyl-7-[2-(naphthalen-2-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 612839
• Molecular Formular: C27H25N5O3
• Molecular Mass: 467.5191
• Monoisotopic Mass: 467.19573969
• SMILES: n1c(C(=O)NCc2c3c(CN(C(=O)Cc4cc5c(cc4)cccc5)CC3)cnc2C)ccc(=O)[nH]1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(=O)[nH]n1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H25N5O3/c1-17-23(15-29-27(35)24-8-9-25(33)31-30-24)22-10-11-32(16-21(22)14-28-17)26(34)13-18-6-7-19-4-2-3-5-20(19)12-18/h2-9,12,14H,10-11,13,15-16H2,1H3,(H,29,35)(H,31,33)
• InChIKey: XFKHYRHVFBSCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[2-(naphthalen-2-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(naphthalen-2-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: N-{[3-methyl-7-(2-naphthylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5787549
• LogD (pH = 7.4): 1.744988
• Log P: 1.7495971
• Molar Refractivity: 133.294 cm^3
• Polarizability: 51.186676 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -6.59
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5