4-[(1S,2R)-2-[(5-ethylpyrimidin-2-yl)amino]-1-hydroxypropyl]phenol

• ChemBase ID: 509817
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(N[C@@H]([C@H](c2ccc(cc2)O)O)C)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• InChI: InChI=1S/C15H19N3O2/c1-3-11-8-16-15(17-9-11)18-10(2)14(20)12-4-6-13(19)7-5-12/h4-10,14,19-20H,3H2,1-2H3,(H,16,17,18)/t10-,14-/m1/s1
• InChIKey: YUJKTQSALIJWFA-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R)-2-[(5-ethylpyrimidin-2-yl)amino]-1-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(1S,2R)-2-[(5-ethylpyrimidin-2-yl)amino]-1-hydroxypropyl]phenol
• Synonyms: 4-{(1S*,2R*)-2-[(5-ethylpyrimidin-2-yl)amino]-1-hydroxypropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471361
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3645809
• LogD (pH = 7.4): 2.3627667
• Log P: 2.3664374
• Molar Refractivity: 79.4791 cm^3
• Polarizability: 29.62148 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -2.35
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5