4-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)phenol

• ChemBase ID: 860681
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCc1ccc(cc1)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H30N4O/c1-3-4-19-15-21(24-16(2)23-19)25-13-10-18(11-14-25)22-12-9-17-5-7-20(26)8-6-17/h5-8,15,18,22,26H,3-4,9-14H2,1-2H3
• InChIKey: ZLBOGOPRTKQSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)phenol
• IUPAC Traditional name: 4-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)phenol
• Synonyms: 4-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.850135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63808155
• LogD (pH = 7.4): 1.2503686
• Log P: 3.4124644
• Molar Refractivity: 107.4131 cm^3
• Polarizability: 40.69972 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -2.72
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7