6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 483270
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(c(nn(c1)C)C)Cn1c(=O)c2c(cc1)nccc2
• Canonical SMILES: Cn1nc(c(c1)Cn1ccc2c(c1=O)cccn2)C
• InChI: InChI=1S/C14H14N4O/c1-10-11(8-17(2)16-10)9-18-7-5-13-12(14(18)19)4-3-6-15-13/h3-8H,9H2,1-2H3
• InChIKey: LYSISKTXFWGQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,6-naphthyridin-5-one
• Synonyms: 6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84391785
• LogD (pH = 7.4): 0.84755135
• Log P: 0.84759784
• Molar Refractivity: 83.836 cm^3
• Polarizability: 26.818594 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.68
• LOG S: -1.64
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 2