N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 861938
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(c(C(=O)NCc2n(cnc2)CC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCn1cncc1CNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-23-11-19-8-14(23)9-21-17(24)15-10-20-16(22-18(15)25)13-6-4-12(2)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,21,24)(H,20,22,25)
• InChIKey: OBKYQTZXFUICJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.792326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.33803
• LogD (pH = 7.4): 2.8723483
• Log P: 2.9091032
• Molar Refractivity: 106.5343 cm^3
• Polarizability: 35.876347 Å^3
• Polar Surface Area: 92.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.33
• Polar Surface Area: 92.93 Å^2