(2S)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 837228
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(nc(cc(n1)C)N[C@@H](CCSC)CO)c1cnccc1
• Canonical SMILES: CSCC[C@H](Nc1cc(C)nc(n1)c1cccnc1)CO
• InChI: InChI=1S/C15H20N4OS/c1-11-8-14(18-13(10-20)5-7-21-2)19-15(17-11)12-4-3-6-16-9-12/h3-4,6,8-9,13,20H,5,7,10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
• InChIKey: OPMUNWFKMRBWNS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3699287
• LogD (pH = 7.4): 1.8693404
• Log P: 1.8815194
• Molar Refractivity: 98.8751 cm^3
• Polarizability: 33.704464 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -2.95
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 7