(1S,2R)-2-({[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase ID: 616420
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(ncc(CN([C@H]2[C@@H](O)CCCC2)C)cn1)SCc1ccccc1
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-22(17-9-5-6-10-18(17)23)13-16-11-20-19(21-12-16)24-14-15-7-3-2-4-8-15/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-14H2,1H3/t17-,18+/m1/s1
• InChIKey: JJPSRIYAUOWPQQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-({[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-({[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-[{[2-(benzylthio)pyrimidin-5-yl]methyl}(methyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81440276
• LogD (pH = 7.4): 2.5741708
• Log P: 3.6431975
• Molar Refractivity: 101.0074 cm^3
• Polarizability: 39.204357 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.33
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6