(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 671357
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: N1(Cc2cnc(nc2)SC)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cnc(nc1)SC
• InChI: InChI=1S/C12H19N3OS/c1-17-12-13-6-10(7-14-12)8-15-5-3-2-4-11(15)9-16/h6-7,11,16H,2-5,8-9H2,1H3
• InChIKey: ZEVMUBUFGYWAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• Synonyms: (1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33732685
• LogD (pH = 7.4): 1.2371248
• Log P: 1.5181665
• Molar Refractivity: 72.0744 cm^3
• Polarizability: 27.760195 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -1.19
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4