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

• ChemBase ID: 520430
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)CC)c(nc(nc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H18FN5O2/c1-3-23(17(25)12-9-19-10(2)20-16(12)24)7-6-15-21-13-5-4-11(18)8-14(13)22-15/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,22)(H,19,20,24)
• InChIKey: ZWALTYGUGBXNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.893594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4755855
• LogD (pH = 7.4): 2.7026584
• Log P: 2.7067397
• Molar Refractivity: 91.0274 cm^3
• Polarizability: 34.713947 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.54
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5