4-hydroxy-N-{3-[methyl(phenyl)amino]propyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 705958
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(c(C(=O)NCCCN(c2ccccc2)C)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-9-11-17(12-10-16)20-24-15-19(22(28)25-20)21(27)23-13-6-14-26(2)18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: XUGAPYKMWAOXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{3-[methyl(phenyl)amino]propyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{3-[methyl(phenyl)amino]propyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(4-methylphenyl)-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.797696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7098317
• LogD (pH = 7.4): 4.973382
• Log P: 4.9782405
• Molar Refractivity: 122.8271 cm^3
• Polarizability: 42.126842 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.2
• LOG S: -5.53
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7