N,8-dimethyl-3-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 493370
• Molecular Formular: C27H37N5O
• Molecular Mass: 447.61558
• Monoisotopic Mass: 447.29981083
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@H](CN(CC1)C)C(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C27H37N5O/c1-20(2)23-18-29(4)16-17-31(23)19-24-25(28-26-21(3)10-9-14-32(24)26)27(33)30(5)15-13-22-11-7-6-8-12-22/h6-12,14,20,23H,13,15-19H2,1-5H3/t23-/m1/s1
• InChIKey: REFRSZLQOBXALC-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,8-dimethyl-3-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-{[(2S)-2-isopropyl-4-methyl-1-piperazinyl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0510153
• LogD (pH = 7.4): 2.7918131
• Log P: 3.9825356
• Molar Refractivity: 136.7297 cm^3
• Polarizability: 51.92259 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.25
• LOG S: -3.16
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 6