N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase ID: 835218
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n12c(ncc1CCNC(=O)CC1C(=O)NCCN1C)cccc2
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C16H21N5O2/c1-20-9-7-18-16(23)13(20)10-15(22)17-6-5-12-11-19-14-4-2-3-8-21(12)14/h2-4,8,11,13H,5-7,9-10H2,1H3,(H,17,22)(H,18,23)
• InChIKey: DHVGAPYCLNJONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC Traditional name: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0587523
• LogD (pH = 7.4): -1.3459287
• Log P: -1.2522154
• Molar Refractivity: 87.3047 cm^3
• Polarizability: 33.091408 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.01
• LOG S: -1.95
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 5