N-ethyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 318845
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: N1(c2ccncc2)CCN(Cc2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H22N6/c1-2-18-16-19-11-14(12-20-16)13-21-7-9-22(10-8-21)15-3-5-17-6-4-15/h3-6,11-12H,2,7-10,13H2,1H3,(H,18,19,20)
• InChIKey: SUXBGFCFCGCVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1982093
• LogD (pH = 7.4): 0.103603885
• Log P: 1.0200717
• Molar Refractivity: 90.5451 cm^3
• Polarizability: 33.19368 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -1.09
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5