N-methyl-N-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide

• ChemBase ID: 830403
• Molecular Formular: C10H14N6O2S
• Molecular Mass: 282.32216
• Monoisotopic Mass: 282.08989472
• SMILES: S(=O)(=O)(N(CCn1nnc(c1)c1cncnc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C10H14N6O2S/c1-15(19(2,17)18)3-4-16-7-10(13-14-16)9-5-11-8-12-6-9/h5-8H,3-4H2,1-2H3
• InChIKey: GBDDWZBSGZWTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• Synonyms: N-methyl-N-[2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1296327
• LogD (pH = 7.4): -1.129627
• Log P: -1.129627
• Molar Refractivity: 80.6382 cm^3
• Polarizability: 28.156673 Å^3
• Polar Surface Area: 93.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.06
• LOG S: -1.66
• Polar Surface Area: 93.87 Å^2
• Rotatable Bonds: 4