3-{imidazo[1,2-a]pyridin-2-yl}-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 454338
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCc2nc3n(c2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-15-7-9-17-18(13-15)25-22(24-17)19-5-4-12-27(19)21(28)10-8-16-14-26-11-3-2-6-20(26)23-16/h2-3,6-7,9,11,13-14,19H,4-5,8,10,12H2,1H3,(H,24,25)
• InChIKey: XVZSZBRCIUMSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-[1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-2-pyrrolidinyl]-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6695856
• LogD (pH = 7.4): 2.5413554
• Log P: 2.5712647
• Molar Refractivity: 108.2144 cm^3
• Polarizability: 42.33548 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -5.47
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4