(2S)-2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 442035
• Molecular Formular: C11H20N4OS
• Molecular Mass: 256.3677
• Monoisotopic Mass: 256.13578228
• SMILES: n1c(cc(nc1C)CN)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1cc(CN)nc(n1)C)CO
• InChI: InChI=1S/C11H20N4OS/c1-8-13-10(6-12)5-11(14-8)15-9(7-16)3-4-17-2/h5,9,16H,3-4,6-7,12H2,1-2H3,(H,13,14,15)/t9-/m0/s1
• InChIKey: HZFUAVIQINKPCB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4199972
• LogD (pH = 7.4): -0.7362542
• Log P: 0.3624538
• Molar Refractivity: 73.605 cm^3
• Polarizability: 27.695675 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -0.02
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7