N-[furan-2-yl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase ID: 342021
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NC(c1occc1)c1ccccc1)C)O
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H21N3O3/c1-13-16(14(2)22-20(25)21-13)10-11-18(24)23-19(17-9-6-12-26-17)15-7-4-3-5-8-15/h3-9,12,19H,10-11H2,1-2H3,(H,23,24)(H,21,22,25)
• InChIKey: HEJHXIJIERJAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[furan-2-yl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC Traditional name: N-[furan-2-yl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• Synonyms: N-[2-furyl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.981171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7556999
• LogD (pH = 7.4): 2.7556965
• Log P: 2.7557068
• Molar Refractivity: 97.746 cm^3
• Polarizability: 37.304024 Å^3
• Polar Surface Area: 88.25 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: 2.64
• LOG S: -4.01
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6