2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine

• ChemBase ID: 765877
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-2-19-23-14-17(15-24-19)20(28)26-10-12-27(13-11-26)21-22-9-8-18(25-21)16-6-4-3-5-7-16/h3-9,14-15H,2,10-13H2,1H3
• InChIKey: JXIQMOQGWKQMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• IUPAC Traditional name: 2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• Synonyms: 2-{4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-4-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9666266
• LogD (pH = 7.4): 2.9735546
• Log P: 2.9736438
• Molar Refractivity: 108.7685 cm^3
• Polarizability: 41.51141 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.79
• LOG S: -3.46
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4