2-(4-methylphenyl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 472947
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-11-26-16-5-4-10-23(13-16)20(25)17-12-21-18(22-19(17)24)15-8-6-14(2)7-9-15/h6-9,12,16H,3-5,10-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: JKWVBYWFAPNQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(4-methylphenyl)-5-[(3-propoxypiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.785514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3033476
• LogD (pH = 7.4): 4.3031774
• Log P: 4.3033514
• Molar Refractivity: 111.8681 cm^3
• Polarizability: 38.718906 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.61
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5