3-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

• ChemBase ID: 276312
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1c2c(NC(=O)C1C(C)C)cccn2
• Canonical SMILES: CC(C1Nc2ncccc2NC1=O)C
• InChI: InChI=1S/C10H13N3O/c1-6(2)8-10(14)12-7-4-3-5-11-9(7)13-8/h3-6,8H,1-2H3,(H,11,13)(H,12,14)
• InChIKey: BHQXQWNKWRIDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• IUPAC Traditional name: 3-isopropyl-1H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• Synonyms: 3-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Database IDs

• MDL Number: MFCD19382131
• PubChem SID: 164332222
• PubChem CID: 54594125

CALCULATED PROPERTIES

• Acid pKa: 11.906687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74578565
• LogD (pH = 7.4): 1.2067386
• Log P: 1.2181079
• Molar Refractivity: 56.2018 cm^3
• Polarizability: 20.2516 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%