6-chloro-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridazin-3-amine

• ChemBase ID: 124960
• Molecular Formular: C12H13ClN4
• Molecular Mass: 248.71142
• Monoisotopic Mass: 248.08287412
• SMILES: n1nc(ccc1N(CCc1ncccc1)C)Cl
• Canonical SMILES: Clc1ccc(nn1)N(CCc1ccccn1)C
• InChI: InChI=1S/C12H13ClN4/c1-17(12-6-5-11(13)15-16-12)9-7-10-4-2-3-8-14-10/h2-6,8H,7,9H2,1H3
• InChIKey: SUCCWESAFZWLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridazin-3-amine
• Synonyms: 6-chloro-N-methyl-N-(2-(pyridin-2-yl)ethyl)pyridazin-3-amine

Database IDs

• PubChem SID: 162219313
• PubChem CID: 43090235

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8813944
• LogD (pH = 7.4): 2.123541
• Log P: 2.127812
• Molar Refractivity: 71.0055 cm^3
• Polarizability: 25.770695 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true