6-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 465223
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-13-6-4-5-7-18(13)23-8-9-24(14(2)12-23)20(26)17-10-16(11-21)19(25)22-15(17)3/h4-7,10,14H,8-9,12H2,1-3H3,(H,22,25)
• InChIKey: XFMVYMZXOTYBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-methyl-5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.875482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7502275
• LogD (pH = 7.4): 1.2765266
• Log P: 1.7744929
• Molar Refractivity: 102.5414 cm^3
• Polarizability: 37.497543 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.84
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 2