(2S)-3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]propane-1,2-diol

• ChemBase ID: 361594
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: n1c(nc(cc1NC[C@H](O)CO)N)SCc1ccc(cc1)C
• Canonical SMILES: OC[C@H](CNc1nc(SCc2ccc(cc2)C)nc(c1)N)O
• InChI: InChI=1S/C15H20N4O2S/c1-10-2-4-11(5-3-10)9-22-15-18-13(16)6-14(19-15)17-7-12(21)8-20/h2-6,12,20-21H,7-9H2,1H3,(H3,16,17,18,19)/t12-/m0/s1
• InChIKey: IWYWENXNAWWGJL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]propane-1,2-diol
• IUPAC Traditional name: (2S)-3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]propane-1,2-diol
• Synonyms: (2S)-3-({6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}amino)propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991701
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.26813334
• LogD (pH = 7.4): 1.6005267
• Log P: 2.0031855
• Molar Refractivity: 92.9062 cm^3
• Polarizability: 33.860043 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.09
• LOG S: -2.47
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7