6-(2-aminoethyl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 519897
• Molecular Formular: C16H19FN6
• Molecular Mass: 314.3606632
• Monoisotopic Mass: 314.16552286
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(c1nc(nc(c1)CCN)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C16H19FN6/c1-10-19-12(5-6-18)8-16(20-10)23(2)9-15-21-13-4-3-11(17)7-14(13)22-15/h3-4,7-8H,5-6,9,18H2,1-2H3,(H,21,22)
• InChIKey: ICCCNHVIJMZNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.083871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2539713
• LogD (pH = 7.4): 0.08957521
• Log P: 2.0634563
• Molar Refractivity: 87.8059 cm^3
• Polarizability: 33.810413 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -1.59
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5