6-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 392636
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H22N4O2/c1-15-4-2-3-5-17(15)14-25-8-6-16(12-25)13-26-9-7-20-19(22(26)28)10-18(11-23)21(27)24-20/h2-5,7,9-10,16H,6,8,12-14H2,1H3,(H,24,27)
• InChIKey: HGEWPKDZIPKALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.729127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9857614
• LogD (pH = 7.4): -0.57652956
• Log P: 0.5481016
• Molar Refractivity: 109.8864 cm^3
• Polarizability: 40.589447 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.78
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4