4-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase ID: 763317
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: n1c(N2CCN(Cc3cc(C=C)ccc3)CC2)ccnc1N
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C17H21N5/c1-2-14-4-3-5-15(12-14)13-21-8-10-22(11-9-21)16-6-7-19-17(18)20-16/h2-7,12H,1,8-11,13H2,(H2,18,19,20)
• InChIKey: QIYDNMGQJREEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyrimidin-2-amine
• Synonyms: 4-[4-(3-vinylbenzyl)piperazin-1-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.82768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16874532
• LogD (pH = 7.4): 2.3119483
• Log P: 2.9103916
• Molar Refractivity: 92.4598 cm^3
• Polarizability: 33.935528 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -2.32
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4