N-cyclohexyl-3-[(5,6-dimethylpyrimidin-4-yl)amino]propanamide

• ChemBase ID: 428415
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(c(ncnc1C)NCCC(=O)NC1CCCCC1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncnc(c1C)C
• InChI: InChI=1S/C15H24N4O/c1-11-12(2)17-10-18-15(11)16-9-8-14(20)19-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: IWCZJGOPFSKFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[(5,6-dimethylpyrimidin-4-yl)amino]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[(5,6-dimethylpyrimidin-4-yl)amino]propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-(5,6-dimethylpyrimidin-4-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.488747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1438271
• LogD (pH = 7.4): 1.678696
• Log P: 1.6927627
• Molar Refractivity: 81.3794 cm^3
• Polarizability: 30.259768 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -2.84
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5