[3-(1H-imidazol-1-yl)-1-phenylpropyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase ID: 666994
• Molecular Formular: C25H28N6O
• Molecular Mass: 428.52942
• Monoisotopic Mass: 428.23245955
• SMILES: c1(c(n2c(n1)cccc2)CNC(CCn1cncc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1)CCn1ccnc1)cccc2)N1CCCC1
• InChI: InChI=1S/C25H28N6O/c32-25(30-13-6-7-14-30)24-22(31-15-5-4-10-23(31)28-24)18-27-21(20-8-2-1-3-9-20)11-16-29-17-12-26-19-29/h1-5,8-10,12,15,17,19,21,27H,6-7,11,13-14,16,18H2
• InChIKey: UIKIQPAEPWFVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)-1-phenylpropyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC Traditional name: [3-(imidazol-1-yl)-1-phenylpropyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• Synonyms: 3-(1H-imidazol-1-yl)-1-phenyl-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0796323
• LogD (pH = 7.4): 1.1095248
• Log P: 2.0786664
• Molar Refractivity: 126.1914 cm^3
• Polarizability: 47.57457 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -4.61
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 8