N-methyl-2-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethane-1-sulfonamide

• ChemBase ID: 686632
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: S(=O)(=O)(CCn1c(c2cnc(nc2)N2CCOCC2)ncc1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1ccnc1c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H20N6O3S/c1-15-24(21,22)9-6-19-3-2-16-13(19)12-10-17-14(18-11-12)20-4-7-23-8-5-20/h2-3,10-11,15H,4-9H2,1H3
• InChIKey: VMWZCQDLMKJXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]imidazol-1-yl}ethanesulfonamide
• Synonyms: N-methyl-2-[2-(2-morpholin-4-ylpyrimidin-5-yl)-1H-imidazol-1-yl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3808775
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0038475
• LogD (pH = 7.4): -0.5932898
• Log P: -0.582868
• Molar Refractivity: 100.2429 cm^3
• Polarizability: 35.00378 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.51
• LOG S: -2.64
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5