1-methyl-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one

• ChemBase ID: 518048
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(ncc(c1)c1nc(N2CC(=O)N(CC2)C)ncc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1C)c1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H20N6O/c1-14-5-3-4-6-17(14)25-12-15(11-21-25)16-7-8-20-19(22-16)24-10-9-23(2)18(26)13-24/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: JWRXACVBHKRGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one
• IUPAC Traditional name: 1-methyl-4-{4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one
• Synonyms: 1-methyl-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -4.06

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.489935
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4145699
• LogD (pH = 7.4): 2.415734
• Log P: 2.4157488
• Molar Refractivity: 100.9952 cm^3
• Polarizability: 39.169613 Å^3
• Polar Surface Area: 67.15 Å^2