3-[(5-acetyl-4-methylpyrimidin-2-yl)amino]-N-cyclohexylpropanamide

• ChemBase ID: 733084
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(c(nc(nc1)NCCC(=O)NC1CCCCC1)C)C(=O)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H24N4O2/c1-11-14(12(2)21)10-18-16(19-11)17-9-8-15(22)20-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H,20,22)(H,17,18,19)
• InChIKey: WGFAOFQGAMFINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-acetyl-4-methylpyrimidin-2-yl)amino]-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-[(5-acetyl-4-methylpyrimidin-2-yl)amino]-N-cyclohexylpropanamide
• Synonyms: N~3~-(5-acetyl-4-methylpyrimidin-2-yl)-N~1~-cyclohexyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8192433
• LogD (pH = 7.4): 0.82129115
• Log P: 0.8213173
• Molar Refractivity: 86.3735 cm^3
• Polarizability: 32.25362 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -3.03
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6