N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 827234
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CC(NC(=O)c2nc(=O)[nH]c(c2)CC(C)C)C1)C1CCCCCC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-13(2)9-14-10-17(23-20(27)22-14)19(26)21-15-11-18(25)24(12-15)16-7-5-3-4-6-8-16/h10,13,15-16H,3-9,11-12H2,1-2H3,(H,21,26)(H,22,23,27)
• InChIKey: NREMVEKFSCEMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9296372
• LogD (pH = 7.4): 1.9273968
• Log P: 1.929666
• Molar Refractivity: 103.2778 cm^3
• Polarizability: 39.520123 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.08
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5