3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}propane-1,2-diol

• ChemBase ID: 654727
• Molecular Formular: C8H15N3O2S
• Molecular Mass: 217.2886
• Monoisotopic Mass: 217.08849774
• SMILES: c1(c(nns1)C)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1snnc1C)C)O
• InChI: InChI=1S/C8H15N3O2S/c1-6-8(14-10-9-6)4-11(2)3-7(13)5-12/h7,12-13H,3-5H2,1-2H3
• InChIKey: UUGXDFZHPQJDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}propane-1,2-diol
• IUPAC Traditional name: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}propane-1,2-diol
• Synonyms: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.997491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9328598
• LogD (pH = 7.4): -0.66424763
• Log P: -0.55324715
• Molar Refractivity: 55.5291 cm^3
• Polarizability: 21.075409 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: 0.66