2-amino-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 445850
• Molecular Formular: C14H13FN6O
• Molecular Mass: 300.2910232
• Monoisotopic Mass: 300.11348729
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)c1c(nc(nc1)N)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C14H13FN6O/c1-7-9(5-18-14(16)19-7)13(22)17-6-12-20-10-3-2-8(15)4-11(10)21-12/h2-5H,6H2,1H3,(H,17,22)(H,20,21)(H2,16,18,19)
• InChIKey: UVKIRZAJBWSKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.550284
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.20165671
• LogD (pH = 7.4): 0.32993123
• Log P: 0.33188173
• Molar Refractivity: 79.0018 cm^3
• Polarizability: 29.726425 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.25
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3