4,6-dimethyl-2-oxo-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 613500
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-12-17(13(2)22-19(26)21-12)18(25)20-10-14-6-3-4-7-15(14)11-23-9-5-8-16(23)24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,25)(H2,21,22,26)
• InChIKey: HLITUVBVNQFUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.729469
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.32689798
• LogD (pH = 7.4): -0.32689932
• Log P: -0.3268975
• Molar Refractivity: 99.0929 cm^3
• Polarizability: 37.346733 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.77
• LOG S: -2.46
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5