N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase ID: 628171
• Molecular Formular: C10H18FN5O2S
• Molecular Mass: 291.3456232
• Monoisotopic Mass: 291.11652406
• SMILES: S(=O)(=O)(N(CCNc1nc(c(cn1)F)N(C)C)C)C
• Canonical SMILES: CN(c1nc(NCCN(S(=O)(=O)C)C)ncc1F)C
• InChI: InChI=1S/C10H18FN5O2S/c1-15(2)9-8(11)7-13-10(14-9)12-5-6-16(3)19(4,17)18/h7H,5-6H2,1-4H3,(H,12,13,14)
• InChIKey: MKOUPNSVQFMJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.683881
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4037752
• LogD (pH = 7.4): -0.21598423
• Log P: -0.2129194
• Molar Refractivity: 73.7119 cm^3
• Polarizability: 27.020153 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.69
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5