4-(6-cyclopropylpyrimidin-4-yl)-1-phenylpiperazin-2-one

• ChemBase ID: 864046
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: N1(C(=O)CN(c2cc(C3CC3)ncn2)CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H18N4O/c22-17-11-20(8-9-21(17)14-4-2-1-3-5-14)16-10-15(13-6-7-13)18-12-19-16/h1-5,10,12-13H,6-9,11H2
• InChIKey: KLUJKQSEQLKMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-cyclopropylpyrimidin-4-yl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(6-cyclopropylpyrimidin-4-yl)-1-phenylpiperazin-2-one
• Synonyms: 4-(6-cyclopropylpyrimidin-4-yl)-1-phenylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344006
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.991624
• LogD (pH = 7.4): 2.2633379
• Log P: 2.2682295
• Molar Refractivity: 84.9639 cm^3
• Polarizability: 31.818323 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -2.92
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3