N-{4-methyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamido]phenyl}pentanamide

• ChemBase ID: 568754
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(CC(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)cccn1
• Canonical SMILES: Cc1cc(NC(=O)Cn2cccnc2=O)c(cc1)NC(=O)CCCC
• InChI: InChI=1S/C18H22N4O3/c1-3-4-6-16(23)20-14-8-7-13(2)11-15(14)21-17(24)12-22-10-5-9-19-18(22)25/h5,7-11H,3-4,6,12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: SCGWNNFCBGLLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamido]phenyl}pentanamide
• IUPAC Traditional name: N-{4-methyl-2-[2-(2-oxopyrimidin-1-yl)acetamido]phenyl}pentanamide
• Synonyms: N-(4-methyl-2-{[(2-oxopyrimidin-1(2H)-yl)acetyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.961294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8303596
• LogD (pH = 7.4): 1.8303481
• Log P: 1.8303598
• Molar Refractivity: 98.0705 cm^3
• Polarizability: 35.731476 Å^3
• Polar Surface Area: 90.87 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: 1.14
• LOG S: -2.67
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7