5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 860856
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-8-10-16(11-9-15)19-22-14-18(20(25)23-19)21(26)24-12-4-3-6-17(24)7-5-13-27-2/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: BYYCOYAPXCQOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-{[2-(3-methoxypropyl)piperidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.784627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4291925
• LogD (pH = 7.4): 4.4290223
• Log P: 4.4291964
• Molar Refractivity: 116.7065 cm^3
• Polarizability: 40.559452 Å^3
• Polar Surface Area: 75.55 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: 2.36
• LOG S: -3.91
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6