1-(piperidin-1-yl)-3-[(trimethylpyrimidin-4-yl)amino]propan-2-ol

• ChemBase ID: 402710
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(nc(nc(c1C)C)C)NCC(CN1CCCCC1)O
• Canonical SMILES: OC(CN1CCCCC1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C15H26N4O/c1-11-12(2)17-13(3)18-15(11)16-9-14(20)10-19-7-5-4-6-8-19/h14,20H,4-10H2,1-3H3,(H,16,17,18)
• InChIKey: NJHFZWVGXSMXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-3-[(trimethylpyrimidin-4-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-(piperidin-1-yl)-3-[(trimethylpyrimidin-4-yl)amino]propan-2-ol
• Synonyms: 1-piperidin-1-yl-3-[(2,5,6-trimethylpyrimidin-4-yl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8126764
• LogD (pH = 7.4): 0.078885324
• Log P: 1.6031909
• Molar Refractivity: 83.6103 cm^3
• Polarizability: 31.116669 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -1.27
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5