3-({4-[(trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

• ChemBase ID: 563503
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc(nc(c1C)C)C)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Nc1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-13-14(2)20-15(3)21-19(13)22-17-7-9-23(10-8-17)12-16-5-4-6-18(24)11-16/h4-6,11,17,24H,7-10,12H2,1-3H3,(H,20,21,22)
• InChIKey: CNCYGBMAUQBSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 3-({4-[(trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol
• Synonyms: 3-({4-[(2,5,6-trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.441316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84584635
• LogD (pH = 7.4): 2.1072738
• Log P: 2.7281888
• Molar Refractivity: 99.5313 cm^3
• Polarizability: 37.011833 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -2.5
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4