N4-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 818981
• Molecular Formular: C13H13FN6
• Molecular Mass: 272.2809232
• Monoisotopic Mass: 272.11857267
• SMILES: n1c([nH]c2c1cc(cc2)F)CNc1nc(nc(c1)C)N
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C13H13FN6/c1-7-4-11(20-13(15)17-7)16-6-12-18-9-3-2-8(14)5-10(9)19-12/h2-5H,6H2,1H3,(H,18,19)(H3,15,16,17,20)
• InChIKey: SOETWXZUCQMWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.553181
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6474598
• LogD (pH = 7.4): 0.5746403
• Log P: 1.3248011
• Molar Refractivity: 75.534 cm^3
• Polarizability: 27.990269 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -1.96
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3