N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase ID: 622827
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1c(cc(nc1C)CN1CC(=CCC1)CNC(=O)C1CCCCC1)O
• Canonical SMILES: O=C(C1CCCCC1)NCC1=CCCN(C1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-21-17(10-18(24)22-14)13-23-9-5-6-15(12-23)11-20-19(25)16-7-3-2-4-8-16/h6,10,16H,2-5,7-9,11-13H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: JNEDYBXSSUTUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.959719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6692369
• LogD (pH = 7.4): 2.3351736
• Log P: 2.3558187
• Molar Refractivity: 99.1264 cm^3
• Polarizability: 37.72772 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -3.25
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5