5-fluoro-2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 769479
• Molecular Formular: C18H15FN6O
• Molecular Mass: 350.3497032
• Monoisotopic Mass: 350.12913735
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C18H15FN6O/c19-11-4-5-12-13(9-11)22-16(21-12)15-3-1-8-25(15)17(26)14-10-24-7-2-6-20-18(24)23-14/h2,4-7,9-10,15H,1,3,8H2,(H,21,22)
• InChIKey: PBZYCHCXFLMXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2263175
• LogD (pH = 7.4): 1.3338816
• Log P: 1.3354911
• Molar Refractivity: 93.6422 cm^3
• Polarizability: 35.47289 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -3.33
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2