3-(2-chlorophenyl)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 591904
• Molecular Formular: C27H26ClN5O2
• Molecular Mass: 487.98064
• Monoisotopic Mass: 487.17750278
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CCn1c(ncc1)C)C2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1Cl)CCn1ccnc1C
• InChI: InChI=1S/C27H26ClN5O2/c1-19-30-12-15-31(19)14-9-26(34)32-13-8-25-21(18-32)16-23(22-4-2-3-5-24(22)28)27(35)33(25)17-20-6-10-29-11-7-20/h2-7,10-12,15-16H,8-9,13-14,17-18H2,1H3
• InChIKey: YUTAKQLZZRXMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-6-[3-(2-methylimidazol-1-yl)propanoyl]-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-chlorophenyl)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6693137
• LogD (pH = 7.4): 1.5459282
• Log P: 1.79126
• Molar Refractivity: 137.1667 cm^3
• Polarizability: 51.71213 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.91
• LOG S: -5.04
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6