N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 490664
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N(CC2CCOCC2)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CC1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-3-23(13-15-8-10-26-11-9-15)20(25)17-12-21-18(22-19(17)24)16-6-4-14(2)5-7-16/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: AFCJRAYYKFCAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8359349
• LogD (pH = 7.4): 3.8357656
• Log P: 3.8359385
• Molar Refractivity: 112.3829 cm^3
• Polarizability: 38.71892 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: 1.96
• LOG S: -3.46
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5