N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 767144
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H28N4O3/c1-12-16(19(26)21-13(2)20-12)10-17(24)22-14-9-18(25)23(11-14)15-7-5-3-4-6-8-15/h14-15H,3-11H2,1-2H3,(H,22,24)(H,20,21,26)
• InChIKey: TXXWAGWFXLFCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2171955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.117001794
• LogD (pH = 7.4): 0.11127414
• Log P: 0.117086485
• Molar Refractivity: 98.2272 cm^3
• Polarizability: 37.685226 Å^3
• Polar Surface Area: 90.87 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: 0.97
• LOG S: -2.66
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4