[(2E)-2-methylbut-2-en-1-yl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase ID: 590230
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC/C(=C/C)/C)cccn1
• Canonical SMILES: C/C=C(/CNCc1cccnc1N1CCN(CC1)c1ccccn1)\C
• InChI: InChI=1S/C20H27N5/c1-3-17(2)15-21-16-18-7-6-10-23-20(18)25-13-11-24(12-14-25)19-8-4-5-9-22-19/h3-10,21H,11-16H2,1-2H3/b17-3+
• InChIKey: PVLSBMRJCAVJQA-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-2-methylbut-2-en-1-yl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC Traditional name: [(2E)-2-methylbut-2-en-1-yl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• Synonyms: (2E)-2-methyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-buten-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24940142
• LogD (pH = 7.4): 2.2711148
• Log P: 3.4926946
• Molar Refractivity: 105.7146 cm^3
• Polarizability: 39.392445 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -4.8
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6