N-cyclopentyl-N'-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}butanediamide

• ChemBase ID: 395702
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c1(N2CCN(CC2)CCNC(=O)CCC(=O)NC2CCCC2)ncccn1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H30N6O2/c26-17(6-7-18(27)23-16-4-1-2-5-16)20-10-11-24-12-14-25(15-13-24)19-21-8-3-9-22-19/h3,8-9,16H,1-2,4-7,10-15H2,(H,20,26)(H,23,27)
• InChIKey: KQFZTALRCHANEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}succinamide
• Synonyms: N-cyclopentyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272934
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7491594
• LogD (pH = 7.4): 0.24901302
• Log P: 0.3018458
• Molar Refractivity: 104.566 cm^3
• Polarizability: 39.810574 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -3.48
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 8