2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide

• ChemBase ID: 437084
• Molecular Formular: C28H27N5O3
• Molecular Mass: 481.54568
• Monoisotopic Mass: 481.21138975
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n2c(nc1)cccc2)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C28H27N5O3/c1-31(20-23-19-30-24-12-6-8-15-32(23)24)25(34)17-28(21-9-3-2-4-10-21)18-26(35)33(27(28)36)16-13-22-11-5-7-14-29-22/h2-12,14-15,19H,13,16-18,20H2,1H3
• InChIKey: JANLJYLTAQUTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide
• IUPAC Traditional name: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide
• Synonyms: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.604534
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.80108804
• LogD (pH = 7.4): 1.4576246
• Log P: 1.4838086
• Molar Refractivity: 135.232 cm^3
• Polarizability: 51.748264 Å^3
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.88
• LOG S: -5.51
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 8