1-methyl-4-[2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetyl]piperazin-2-one

• ChemBase ID: 340674
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CC(=O)N(CC2)C)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C23H33N5O2/c1-17(2)15-28-19(25-18-7-6-10-24-22(18)28)13-23(8-4-5-9-23)14-20(29)27-12-11-26(3)21(30)16-27/h6-7,10,17H,4-5,8-9,11-16H2,1-3H3
• InChIKey: MACCQOPVXMRKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-methyl-4-[2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetyl]piperazin-2-one
• Synonyms: 4-({1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}acetyl)-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.498198
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8692914
• LogD (pH = 7.4): 1.8695211
• Log P: 1.869524
• Molar Refractivity: 115.1104 cm^3
• Polarizability: 45.27719 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -4.49
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6