N-{[2-(3-methylbutyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}benzamide

• ChemBase ID: 564415
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: [nH]1c(=O)cc(nc1CCC(C)C)CNC(=O)c1ccccc1
• Canonical SMILES: CC(CCc1nc(CNC(=O)c2ccccc2)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H21N3O2/c1-12(2)8-9-15-19-14(10-16(21)20-15)11-18-17(22)13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: YGAAJCVWJYTHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-methylbutyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}benzamide
• IUPAC Traditional name: N-{[2-(3-methylbutyl)-6-oxo-1H-pyrimidin-4-yl]methyl}benzamide
• Synonyms: N-{[2-(3-methylbutyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0888278
• LogD (pH = 7.4): 2.0834846
• Log P: 2.0889103
• Molar Refractivity: 86.8618 cm^3
• Polarizability: 32.54178 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -2.99
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6