4-[(2R)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-hydroxypropyl]phenol

• ChemBase ID: 409799
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c(c(cnc1N)C)N[C@H](Cc1ccc(cc1)O)CO
• Canonical SMILES: OC[C@H](Nc1nc(N)ncc1C)Cc1ccc(cc1)O
• InChI: InChI=1S/C14H18N4O2/c1-9-7-16-14(15)18-13(9)17-11(8-19)6-10-2-4-12(20)5-3-10/h2-5,7,11,19-20H,6,8H2,1H3,(H3,15,16,17,18)/t11-/m1/s1
• InChIKey: QOGWHYMMBJIAAC-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(2R)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-hydroxypropyl]phenol
• Synonyms: 4-{(2R)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-hydroxypropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.227533
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.29371086
• LogD (pH = 7.4): 1.3691286
• Log P: 1.5594866
• Molar Refractivity: 80.2282 cm^3
• Polarizability: 28.855816 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.66
• LOG S: -1.24
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5