3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 376864
• Molecular Formular: C9H12FN7O
• Molecular Mass: 253.2362832
• Monoisotopic Mass: 253.10873626
• SMILES: n1c(c(cnc1NCc1[nH]c(=O)[nH]n1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2n[nH]c(=O)[nH]2)ncc1F)C
• InChI: InChI=1S/C9H12FN7O/c1-17(2)7-5(10)3-11-8(14-7)12-4-6-13-9(18)16-15-6/h3H,4H2,1-2H3,(H,11,12,14)(H2,13,15,16,18)
• InChIKey: GIFSTDTZEVETKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.173827
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.15086018
• LogD (pH = 7.4): 0.12537968
• Log P: 0.18797353
• Molar Refractivity: 64.4271 cm^3
• Polarizability: 22.270008 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.93
• LOG S: -2.16
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 4