3-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 340970
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1c(c2cc(cc(c2)CCC2NCCCC2)O)ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc(c1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C19H26N4O2/c24-8-7-21-19-12-18(22-13-23-19)15-9-14(10-17(25)11-15)4-5-16-3-1-2-6-20-16/h9-13,16,20,24-25H,1-8H2,(H,21,22,23)
• InChIKey: CUGCCCIQNQQYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.573742
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.93986124
• LogD (pH = 7.4): -0.29114845
• Log P: 1.5166795
• Molar Refractivity: 100.6832 cm^3
• Polarizability: 39.146366 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.15
• LOG S: -1.95
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7