5-[4-(4-methoxybutyl)piperazine-1-carbonyl]-2-phenylpyrimidin-4-ol

• ChemBase ID: 858033
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2CCN(CC2)CCCCOC)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-27-14-6-5-9-23-10-12-24(13-11-23)20(26)17-15-21-18(22-19(17)25)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,21,22,25)
• InChIKey: DJUNTSFRDXCTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxybutyl)piperazine-1-carbonyl]-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 5-[4-(4-methoxybutyl)piperazine-1-carbonyl]-2-phenylpyrimidin-4-ol
• Synonyms: 5-{[4-(4-methoxybutyl)piperazin-1-yl]carbonyl}-2-phenylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.783576
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.299978
• LogD (pH = 7.4): 2.7250183
• Log P: 2.9007084
• Molar Refractivity: 115.9032 cm^3
• Polarizability: 40.324783 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.74
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7