N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 749562
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(c1ccc(cc1)C(C)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-15(2)16-5-7-17(8-6-16)20(9-11-27)26-22(28)19-13-24-21(25-14-19)18-4-3-10-23-12-18/h3-8,10,12-15,20,27H,9,11H2,1-2H3,(H,26,28)
• InChIKey: ISZWQFZPVIIYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5648737
• LogD (pH = 7.4): 2.5730867
• Log P: 2.5731936
• Molar Refractivity: 119.5829 cm^3
• Polarizability: 41.94017 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -4.39
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7