2-{[(6-chloropyridin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase ID: 345018
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(C(N(Cc1cnc(Cl)cc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C12H18ClN3O/c1-9(12(17)15(2)3)16(4)8-10-5-6-11(13)14-7-10/h5-7,9H,8H2,1-4H3
• InChIKey: QJQOCFAOTFMCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-chloropyridin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-{[(6-chloropyridin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• Synonyms: 2-[[(6-chloropyridin-3-yl)methyl](methyl)amino]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23322187
• LogD (pH = 7.4): 1.081825
• Log P: 1.2083491
• Molar Refractivity: 70.504 cm^3
• Polarizability: 26.988108 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -1.79
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4