N,N-dimethyl-3-[3-(pyrazin-2-yl)propyl]azetidine-3-carboxamide

• ChemBase ID: 63061
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: C(=O)(C1(CNC1)CCCc1nccnc1)N(C)C
• Canonical SMILES: CN(C(=O)C1(CCCc2cnccn2)CNC1)C
• InChI: InChI=1S/C13H20N4O/c1-17(2)12(18)13(9-15-10-13)5-3-4-11-8-14-6-7-16-11/h6-8,15H,3-5,9-10H2,1-2H3
• InChIKey: KXLVWECWWAXPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[3-(pyrazin-2-yl)propyl]azetidine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-3-[3-(pyrazin-2-yl)propyl]azetidine-3-carboxamide
• Synonyms: 3-(3-Pyrazin-2-yl-propyl)-azetidine-3-carboxylic acid dimethylamide

Database IDs

• MDL Number: MFCD21606283
• PubChem SID: 162028800
• PubChem CID: 66509256

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7590597
• LogD (pH = 7.4): -2.6218123
• Log P: -0.59458536
• Molar Refractivity: 68.8423 cm^3
• Polarizability: 27.041187 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false