1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 764630
• Molecular Formular: C24H34N6O2
• Molecular Mass: 438.56576
• Monoisotopic Mass: 438.27432436
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(=O)NCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H34N6O2/c31-22-9-12-27(13-10-25-22)18-20-23(26-21-8-4-5-11-30(20)21)24(32)29-16-14-28(15-17-29)19-6-2-1-3-7-19/h4-5,8,11,19H,1-3,6-7,9-10,12-18H2,(H,25,31)
• InChIKey: JGSKJSSRIPDALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0583599
• LogD (pH = 7.4): 0.10103959
• Log P: 0.9113847
• Molar Refractivity: 125.4546 cm^3
• Polarizability: 47.67072 Å^3
• Polar Surface Area: 73.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -1.33
• Polar Surface Area: 73.19 Å^2
• Rotatable Bonds: 4