2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 504011
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc3n(c(=O)c2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C20H18FN5O/c21-13-6-7-15-16(10-13)24-20(23-15)17-4-3-8-25(17)12-14-11-19(27)26-9-2-1-5-18(26)22-14/h1-2,5-7,9-11,17H,3-4,8,12H2,(H,23,24)
• InChIKey: TZTSHQIYOJEMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3982286
• LogD (pH = 7.4): 2.214127
• Log P: 2.246329
• Molar Refractivity: 102.3715 cm^3
• Polarizability: 38.783943 Å^3
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.06
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3