2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase ID: 645228
• Molecular Formular: C22H21N7O
• Molecular Mass: 399.44844
• Monoisotopic Mass: 399.18075833
• SMILES: c1(C(=O)N2CCN(c3nccnc3)CC2)cc(c2cn(nc2)C)nc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C22H21N7O/c1-27-15-16(13-25-27)20-12-18(17-4-2-3-5-19(17)26-20)22(30)29-10-8-28(9-11-29)21-14-23-6-7-24-21/h2-7,12-15H,8-11H2,1H3
• InChIKey: CTQOBJJIOSZTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)-4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]quinoline
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)-4-[(4-pyrazin-2-ylpiperazin-1-yl)carbonyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7870022
• LogD (pH = 7.4): 1.7871789
• Log P: 1.7871811
• Molar Refractivity: 125.067 cm^3
• Polarizability: 44.893536 Å^3
• Polar Surface Area: 80.04 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: 0.91
• LOG S: -2.89
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3