N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase ID: 750977
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(c(nc2c1nccc2)CCC(=O)NC1CC(=O)N(C1)CC1CCCCC1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C21H29N5O2/c1-25-18(24-17-8-5-11-22-21(17)25)9-10-19(27)23-16-12-20(28)26(14-16)13-15-6-3-2-4-7-15/h5,8,11,15-16H,2-4,6-7,9-10,12-14H2,1H3,(H,23,27)
• InChIKey: LYDSWYAWIKPJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3553087
• LogD (pH = 7.4): 1.3555584
• Log P: 1.3555616
• Molar Refractivity: 105.5596 cm^3
• Polarizability: 41.597664 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.26
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6