5-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 850960
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1NCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H22N4O3S/c1-4-11-7-14-10(2)16-13(11)15-8-12-9-17(5-6-20-12)21(3,18)19/h7,12H,4-6,8-9H2,1-3H3,(H,14,15,16)
• InChIKey: IXLOPWQFNKDPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylpyrimidin-4-amine
• Synonyms: 5-ethyl-2-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.592112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3677696
• LogD (pH = 7.4): 0.34399772
• Log P: 0.36857516
• Molar Refractivity: 82.1322 cm^3
• Polarizability: 31.446491 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.83
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4