4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide

• ChemBase ID: 525524
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)N(CC(C)C)CCO)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)11-21(8-9-22)18(24)15-10-19-16(20-17(15)23)14-6-4-13(3)5-7-14/h4-7,10,12,22H,8-9,11H2,1-3H3,(H,19,20,23)
• InChIKey: OPKSMMZGWDCCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(2-hydroxyethyl)-N-isobutyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7855425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.675585
• LogD (pH = 7.4): 3.675415
• Log P: 3.6755888
• Molar Refractivity: 104.3773 cm^3
• Polarizability: 35.69274 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -3.12
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6