(2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide

• ChemBase ID: 5203
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: O=C(C1CCCCC1)N[C@@H](C(C)C)C(=O)Nc1ccncc1
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccncc1)NC(=O)C1CCCCC1)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1
• InChIKey: VYLDPSVXLWTIAJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide
• IUPAC Traditional name: (2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide
• Synonyms: N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

Database IDs

• PubChem SID: 160968633; 99444031
• PubChem CID: 25134246

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.364519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1430647
• LogD (pH = 7.4): 2.4511883
• Log P: 2.4577622
• Molar Refractivity: 86.2593 cm^3
• Polarizability: 33.205784 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.33
• LOG S: -3.17
• Solubility (Water): 2.07e-01 g/l

DETAILS

DrugBank - DB07560

Drug information: experimental