5-fluoro-2-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 344485
• Molecular Formular: C20H20FN5
• Molecular Mass: 349.4047032
• Monoisotopic Mass: 349.17027389
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc3n(c2)cc(cc3)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C20H20FN5/c1-13-4-7-19-22-15(12-26(19)10-13)11-25-8-2-3-18(25)20-23-16-6-5-14(21)9-17(16)24-20/h4-7,9-10,12,18H,2-3,8,11H2,1H3,(H,23,24)
• InChIKey: ZMRXSXNQJFQPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0549142
• LogD (pH = 7.4): 3.083114
• Log P: 3.140193
• Molar Refractivity: 99.3509 cm^3
• Polarizability: 38.608982 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.35
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 3