N-tert-butyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]acetamide

• ChemBase ID: 458275
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1c(c(cnc1C)CCC)NCC(=O)NC(C)(C)C
• Canonical SMILES: CCCc1cnc(nc1NCC(=O)NC(C)(C)C)C
• InChI: InChI=1S/C14H24N4O/c1-6-7-11-8-15-10(2)17-13(11)16-9-12(19)18-14(3,4)5/h8H,6-7,9H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: IMLMFYVAVBNAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]acetamide
• IUPAC Traditional name: N-tert-butyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]acetamide
• Synonyms: N-(tert-butyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9398204
• Log P: 1.9610686
• Molar Refractivity: 78.7063 cm^3
• Polarizability: 29.145613 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.21121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2825733

供应商提供(Chembridge)

• Log P: 2.69
• LOG S: -3.42
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2