2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethane-1-sulfonamide

• ChemBase ID: 749640
• Molecular Formular: C8H14N4O3S
• Molecular Mass: 246.28676
• Monoisotopic Mass: 246.07866133
• SMILES: S(=O)(=O)(CCNc1ncnc(c1)OC)NC
• Canonical SMILES: COc1ncnc(c1)NCCS(=O)(=O)NC
• InChI: InChI=1S/C8H14N4O3S/c1-9-16(13,14)4-3-10-7-5-8(15-2)12-6-11-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: UTCNQRVPDMTNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethanesulfonamide
• Synonyms: 2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -1.69
• Polar Surface Area: 93.21 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.597557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.86965066
• LogD (pH = 7.4): -0.7784753
• Log P: -0.7771518
• Molar Refractivity: 61.1247 cm^3
• Polarizability: 23.163136 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5