2-(methylsulfanyl)-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine

• ChemBase ID: 745012
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H20N6S/c1-24-17-18-10-13(11-19-17)12-22-8-5-14(6-9-22)16-21-20-15-4-2-3-7-23(15)16/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3
• InChIKey: QXDYDXSCFXDXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine
• Synonyms: 3-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46603182
• LogD (pH = 7.4): 1.167968
• Log P: 1.5167543
• Molar Refractivity: 100.3014 cm^3
• Polarizability: 36.891758 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -2.17