N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 555688
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cnc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-11(2)9-21-6-5-13(10-21)7-19-16(22)14-8-18-15(12(3)4)20-17(14)23/h8,11-13H,5-7,9-10H2,1-4H3,(H,19,22)(H,18,20,23)
• InChIKey: KSUUFWVZIVIRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.912626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.369924
• LogD (pH = 7.4): -1.3091053
• Log P: -0.06274505
• Molar Refractivity: 90.6578 cm^3
• Polarizability: 35.017536 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.19
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6