2-amino-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylpyrimidine-4-carboxamide

• ChemBase ID: 367323
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1nc(nc(c1)C)N)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C15H15FN6O/c1-8-5-12(21-15(17)18-8)14(23)22(2)7-13-19-10-4-3-9(16)6-11(10)20-13/h3-6H,7H2,1-2H3,(H,19,20)(H2,17,18,21)
• InChIKey: BOFCKVFVBYVSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7907026
• LogD (pH = 7.4): 0.93903375
• Log P: 0.94140816
• Molar Refractivity: 83.5265 cm^3
• Polarizability: 31.562935 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.5
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3