N-cyclohexyl-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propanamide

• ChemBase ID: 393982
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc(cc(n1)C)NCCC(=O)NC1CCCCC1)c1c(O)cccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H26N4O2/c1-14-13-18(24-20(22-14)16-9-5-6-10-17(16)25)21-12-11-19(26)23-15-7-3-2-4-8-15/h5-6,9-10,13,15,25H,2-4,7-8,11-12H2,1H3,(H,23,26)(H,21,22,24)
• InChIKey: UDXNBUNERZEKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-beta-alaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 3.21
• LOG S: -2.68

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.358748
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.989149
• LogD (pH = 7.4): 2.986297
• Log P: 3.1676466
• Molar Refractivity: 113.7302 cm^3
• Polarizability: 39.3726 Å^3
• Polar Surface Area: 87.14 Å^2