N2-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 465672
• Molecular Formular: C14H15FN6
• Molecular Mass: 286.3075032
• Monoisotopic Mass: 286.13422273
• SMILES: n1c(N(Cc2nc3c([nH]2)cc(cc3)F)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C14H15FN6/c1-16-12-5-6-17-14(20-12)21(2)8-13-18-10-4-3-9(15)7-11(10)19-13/h3-7H,8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: IIJQOTAAHYUOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N2,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.69
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.82

JChem

• Molar Refractivity: 80.6707 cm^3
• Polarizability: 29.903477 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.069101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78215
• LogD (pH = 7.4): 1.9811581
• Log P: 2.1304007