2-({2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}amino)propan-1-ol

• ChemBase ID: 451213
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: c1(N2CCN(CC2)CCNC(CO)C)ncccn1
• Canonical SMILES: OCC(NCCN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C13H23N5O/c1-12(11-19)14-5-6-17-7-9-18(10-8-17)13-15-3-2-4-16-13/h2-4,12,14,19H,5-11H2,1H3
• InChIKey: DMABXAKODHJSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}amino)propan-1-ol
• IUPAC Traditional name: 2-({2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}amino)propan-1-ol
• Synonyms: 2-{[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129324
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1939192
• LogD (pH = 7.4): -2.0413423
• Log P: 0.045754515
• Molar Refractivity: 76.5825 cm^3
• Polarizability: 29.197565 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: 0.35
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6