2-(methylsulfanyl)-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 846579
• Molecular Formular: C15H19N5S
• Molecular Mass: 301.40986
• Monoisotopic Mass: 301.13611663
• SMILES: N1(c2ccncc2)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C15H19N5S/c1-21-15-17-10-13(11-18-15)12-19-6-8-20(9-7-19)14-2-4-16-5-3-14/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: NAIORIPUGCXUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-(methylthio)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5583924E-4
• LogD (pH = 7.4): 0.952783
• Log P: 1.8187027
• Molar Refractivity: 88.3616 cm^3
• Polarizability: 33.288795 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -1.34
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4