N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide

• ChemBase ID: 323000
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NCc2onc(c2)C)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)NCc1onc(c1)C)C
• InChI: InChI=1S/C23H31N5O2/c1-16(2)15-28-20(26-19-7-6-10-24-22(19)28)12-23(8-4-5-9-23)13-21(29)25-14-18-11-17(3)27-30-18/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3,(H,25,29)
• InChIKey: OVVFLQIEAZZAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• IUPAC Traditional name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• Synonyms: 2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}-N-[(3-methylisoxazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.839133
• LogD (pH = 7.4): 2.8393667
• Log P: 2.83937
• Molar Refractivity: 115.0061 cm^3
• Polarizability: 44.766834 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -5.92
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 8