3-{4-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase ID: 407191
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: N1(C(=O)CN2CCN(c3c(C#N)nccn3)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C21H24N6O/c1-16-4-5-19-17(13-16)3-2-8-27(19)20(28)15-25-9-11-26(12-10-25)21-18(14-22)23-6-7-24-21/h4-7,13H,2-3,8-12,15H2,1H3
• InChIKey: ZKCAUMGHLIDWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{4-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• Synonyms: 3-{4-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.54668
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6977555
• LogD (pH = 7.4): 2.0953202
• Log P: 2.1036983
• Molar Refractivity: 108.3156 cm^3
• Polarizability: 40.712803 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.93
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3