N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase ID: 789483
• Molecular Formular: C9H16N4O3S
• Molecular Mass: 260.31334
• Monoisotopic Mass: 260.09431139
• SMILES: S(=O)(=O)(NCCNc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C9H16N4O3S/c1-16-6-8-5-9(12-7-11-8)10-3-4-13-17(2,14)15/h5,7,13H,3-4,6H2,1-2H3,(H,10,11,12)
• InChIKey: SBDPCAHDBHJUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• Synonyms: N-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458568
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.424985
• LogD (pH = 7.4): -1.4091189
• Log P: -1.4088787
• Molar Refractivity: 65.2691 cm^3
• Polarizability: 24.992733 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -1.04
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6