6-(1-benzylpyrrolidin-3-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 849767
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H18N4O2/c21-11-15-10-17-18(22-19(15)25)7-9-24(20(17)26)16-6-8-23(13-16)12-14-4-2-1-3-5-14/h1-5,7,9-10,16H,6,8,12-13H2,(H,22,25)
• InChIKey: ISYTULJVOQHETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzylpyrrolidin-3-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-(1-benzylpyrrolidin-3-yl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(1-benzylpyrrolidin-3-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.170234
• LogD (pH = 7.4): -0.43329918
• Log P: 0.2761782
• Molar Refractivity: 99.8616 cm^3
• Polarizability: 36.985237 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -3.34
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 3