N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide

• ChemBase ID: 599794
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(nc(nc1)c1ccccc1)O)C(=O)N(CCCc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-25(15-9-12-17-10-5-3-6-11-17)22(27)19-16-23-20(24-21(19)26)18-13-7-4-8-14-18/h3-8,10-11,13-14,16H,2,9,12,15H2,1H3,(H,23,24,26)
• InChIKey: TVELTDMJKNBRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.69
• LOG S: -4.99
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 5.4139934
• LogD (pH = 7.4): 5.4138227
• Log P: 5.413997
• Molar Refractivity: 118.0168 cm^3
• Polarizability: 41.07179 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 10.783671
• H Acceptors: 4
• H Donor: 1