4-[(2R)-3-hydroxy-2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}propyl]phenol

• ChemBase ID: 782765
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(cc(ncn1)C(C)C)N[C@H](Cc1ccc(cc1)O)CO
• Canonical SMILES: OC[C@H](Nc1ncnc(c1)C(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H21N3O2/c1-11(2)15-8-16(18-10-17-15)19-13(9-20)7-12-3-5-14(21)6-4-12/h3-6,8,10-11,13,20-21H,7,9H2,1-2H3,(H,17,18,19)/t13-/m1/s1
• InChIKey: HTPHJGFVCWYUFN-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-hydroxy-2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}propyl]phenol
• IUPAC Traditional name: 4-[(2R)-3-hydroxy-2-[(6-isopropylpyrimidin-4-yl)amino]propyl]phenol
• Synonyms: 4-{(2R)-3-hydroxy-2-[(6-isopropylpyrimidin-4-yl)amino]propyl}phenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.78
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 2.42

JChem

• Molar Refractivity: 84.3335 cm^3
• Polarizability: 31.38393 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.227174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1709878
• LogD (pH = 7.4): 2.5621214
• Log P: 2.5710974