1-{3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl}piperidin-3-ol

• ChemBase ID: 854205
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1(nc(cc(n1)C)C)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H24N4O/c1-11-9-12(2)17-14(16-11)15-6-4-8-18-7-3-5-13(19)10-18/h9,13,19H,3-8,10H2,1-2H3,(H,15,16,17)
• InChIKey: YQMNLKUAAXWZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl}piperidin-3-ol
• Synonyms: 1-{3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8008447
• LogD (pH = 7.4): -0.9719567
• Log P: 0.31810674
• Molar Refractivity: 78.4331 cm^3
• Polarizability: 29.355238 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: 1.99
• LOG S: -1.82
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5