N-(3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethoxy}phenyl)propanamide

• ChemBase ID: 645167
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(N2CCN(C(=O)COc3cc(NC(=O)CC)ccc3)CC2)ncccn1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H23N5O3/c1-2-17(25)22-15-5-3-6-16(13-15)27-14-18(26)23-9-11-24(12-10-23)19-20-7-4-8-21-19/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)
• InChIKey: HBBVKJUDNYLORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethoxy}phenyl)propanamide
• Synonyms: N-{3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791286
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3636096
• LogD (pH = 7.4): 1.3657022
• Log P: 1.3657291
• Molar Refractivity: 102.8702 cm^3
• Polarizability: 38.230938 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.46
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6