N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase ID: 551308
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N(C2CCCCC2)CC)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)COc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-2-23(15-9-5-3-6-10-15)20(25)17-13-21-18(22-19(17)24)14-26-16-11-7-4-8-12-16/h4,7-8,11-13,15H,2-3,5-6,9-10,14H2,1H3,(H,21,22,24)
• InChIKey: GGOWIKUGTBSFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• Synonyms: N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.564182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.334915
• LogD (pH = 7.4): 4.3346295
• Log P: 4.3349185
• Molar Refractivity: 100.2378 cm^3
• Polarizability: 38.104225 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: 2.86
• LOG S: -4.23
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6