N-[(1-benzylpyrrolidin-3-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 314469
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCC1CN(Cc2ccccc2)CC1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)10-18-11-19(24-21(27)23-18)20(26)22-12-17-8-9-25(14-17)13-16-6-4-3-5-7-16/h3-7,11,15,17H,8-10,12-14H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: VLOGTGVKXWOYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpyrrolidin-3-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrrolidin-3-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: N-[(1-benzylpyrrolidin-3-yl)methyl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.751418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0126358
• LogD (pH = 7.4): 0.50989956
• Log P: 1.7975942
• Molar Refractivity: 107.7437 cm^3
• Polarizability: 40.92053 Å^3
• Polar Surface Area: 73.8 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: 2.53
• LOG S: -4.05
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7