N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 506515
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1c(cc(nc1C)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)CC(c2ccccc2C)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-8-6-7-11-20(16)21(18-9-4-3-5-10-18)15-22(27)24-13-12-19-14-23(28)26-17(2)25-19/h3-11,14,21H,12-13,15H2,1-2H3,(H,24,27)(H,25,26,28)
• InChIKey: DCZOPYZHSKUDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4522376
• LogD (pH = 7.4): 4.45224
• Log P: 4.452251
• Molar Refractivity: 110.7432 cm^3
• Polarizability: 42.279194 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.81
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7