5-butyl-4-(4-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 394186
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(CC1)OCC
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)OCC)N
• InChI: InChI=1S/C16H28N4O/c1-4-6-7-14-12(3)18-16(17)19-15(14)20-10-8-13(9-11-20)21-5-2/h13H,4-11H2,1-3H3,(H2,17,18,19)
• InChIKey: YUZAXCZLWBEBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-4-(4-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-butyl-4-(4-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 5-butyl-4-(4-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.722303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1326305
• LogD (pH = 7.4): 2.4040341
• Log P: 2.8985884
• Molar Refractivity: 88.7706 cm^3
• Polarizability: 32.719135 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.44
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 6