N-{2-[2-(adamantan-1-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

• ChemBase ID: 723000
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(C23CC4CC(C2)CC(C3)C4)[nH]c(=O)cc(n1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1nc([nH]c(=O)c1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25N3O2/c1-11(22)19-3-2-15-7-16(23)21-17(20-15)18-8-12-4-13(9-18)6-14(5-12)10-18/h7,12-14H,2-6,8-10H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: JIGLVGUNKQAUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(adamantan-1-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-(adamantan-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl}acetamide
• Synonyms: N-{2-[2-(1-adamantyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.192354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0210198
• LogD (pH = 7.4): 1.0149736
• Log P: 1.0211253
• Molar Refractivity: 88.4238 cm^3
• Polarizability: 33.879974 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -2.21
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4