2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 685977
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1c(cc(nc1C)C1CCN(CC(=O)N(CC=C)CC=C)CC1)O
• Canonical SMILES: C=CCN(C(=O)CN1CCC(CC1)c1cc(O)nc(n1)C)CC=C
• InChI: InChI=1S/C18H26N4O2/c1-4-8-22(9-5-2)18(24)13-21-10-6-15(7-11-21)16-12-17(23)20-14(3)19-16/h4-5,12,15H,1-2,6-11,13H2,3H3,(H,19,20,23)
• InChIKey: NOFXVERDBUJBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• Synonyms: N,N-diallyl-2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29846314
• LogD (pH = 7.4): 1.8929523
• Log P: 2.1916964
• Molar Refractivity: 95.9845 cm^3
• Polarizability: 36.29599 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -3.82
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7