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

• ChemBase ID: 401354
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)c1cc(NC(=O)CCC)ccc1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-3-5-15(22)20-13-7-4-6-12(9-13)17(24)18-10-14-19-11(2)8-16(23)21-14/h4,6-9H,3,5,10H2,1-2H3,(H,18,24)(H,20,22)(H,19,21,23)
• InChIKey: OMUVCCQWIOGKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111358
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8245964
• LogD (pH = 7.4): 0.81729573
• Log P: 0.8246948
• Molar Refractivity: 92.7337 cm^3
• Polarizability: 33.769833 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.27
• LOG S: -3.13
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6