N-[(4-chlorophenyl)methyl]-4-hydroxy-N-propyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 501202
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c1(C(=O)N(Cc2ccc(Cl)cc2)CCC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-2-10-25(13-14-5-7-16(21)8-6-14)20(27)17-12-23-18(24-19(17)26)15-4-3-9-22-11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,24,26)
• InChIKey: AOAWPWMNVKQHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-4-hydroxy-N-propyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-4-hydroxy-N-propyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(4-chlorobenzyl)-4-hydroxy-N-propyl-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.738805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5351124
• LogD (pH = 7.4): 4.542792
• Log P: 4.5430884
• Molar Refractivity: 115.8327 cm^3
• Polarizability: 40.19146 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.47
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6