N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 728882
• Molecular Formular: C18H20FN7O
• Molecular Mass: 369.3961032
• Monoisotopic Mass: 369.17133652
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN7O/c19-13-2-3-14-15(10-13)24-16(23-14)11-22-17(27)12-25-6-8-26(9-7-25)18-20-4-1-5-21-18/h1-5,10H,6-9,11-12H2,(H,22,27)(H,23,24)
• InChIKey: AEEIXUVAPZZVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.474451
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2803013
• LogD (pH = 7.4): 0.7949889
• Log P: 0.8050014
• Molar Refractivity: 99.017 cm^3
• Polarizability: 38.1561 Å^3
• Polar Surface Area: 90.04 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: 2.55
• LOG S: -4.07
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5