2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase ID: 721517
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: C(=O)(C(N(Cc1cnc(nc1)C1CCCCC1)C)C)N(C)C
• Canonical SMILES: CC(C(=O)N(C)C)N(Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-13(17(22)20(2)3)21(4)12-14-10-18-16(19-11-14)15-8-6-5-7-9-15/h10-11,13,15H,5-9,12H2,1-4H3
• InChIKey: KLFYOCIYPLGFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• Synonyms: N~2~-[(2-cyclohexylpyrimidin-5-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0255533
• LogD (pH = 7.4): 2.121621
• Log P: 2.1905546
• Molar Refractivity: 89.2857 cm^3
• Polarizability: 34.40305 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.67
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5