N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase ID: 550322
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NC1Cc2c(C1)cccc2)C)O
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H21N3O2/c1-11-16(12(2)20-18(23)19-11)7-8-17(22)21-15-9-13-5-3-4-6-14(13)10-15/h3-6,15H,7-10H2,1-2H3,(H,21,22)(H,19,20,23)
• InChIKey: JAPRJHYGDTVEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.29953
• LogD (pH = 7.4): 2.2995362
• Log P: 2.2995367
• Molar Refractivity: 88.8071 cm^3
• Polarizability: 33.797253 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -2.61
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4