1-phenyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase ID: 706973
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19-15-25(11-12-26(19)18-9-5-2-6-10-18)20(28)16-13-22-21(23-14-16)24-17-7-3-1-4-8-17/h1-10,13-14H,11-12,15H2,(H,22,23,24)
• InChIKey: JLZFCJRXCQULTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-phenyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one
• Synonyms: 4-[(2-anilino-5-pyrimidinyl)carbonyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.791164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0712607
• LogD (pH = 7.4): 2.0712643
• Log P: 2.071266
• Molar Refractivity: 105.5351 cm^3
• Polarizability: 39.538704 Å^3
• Polar Surface Area: 78.43 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: 0.86
• LOG S: -2.66
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4