N6-cyclopropyl-N4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine

• ChemBase ID: 585742
• Molecular Formular: C16H18FN7
• Molecular Mass: 327.3594232
• Monoisotopic Mass: 327.16077183
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(c1cc(NC2CC2)nc(n1)N)C
• InChI: InChI=1S/C16H18FN7/c1-24(8-14-20-11-5-2-9(17)6-12(11)21-14)15-7-13(19-10-3-4-10)22-16(18)23-15/h2,5-7,10H,3-4,8H2,1H3,(H,20,21)(H3,18,19,22,23)
• InChIKey: UOWZDWDFGJTCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• IUPAC Traditional name: N6-cyclopropyl-N4-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• Synonyms: N~6~-cyclopropyl-N~4~-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N~4~-methylpyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.070353
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8663902
• LogD (pH = 7.4): 2.2275443
• Log P: 2.3614967
• Molar Refractivity: 92.8958 cm^3
• Polarizability: 34.001057 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.16
• LOG S: -4.29
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5