(2R)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol

• ChemBase ID: 771702
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(c(cnc1N)CC)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@H](Nc1nc(N)ncc1CC)Cc1ccccc1
• InChI: InChI=1S/C15H20N4O/c1-2-12-9-17-15(16)19-14(12)18-13(10-20)8-11-6-4-3-5-7-11/h3-7,9,13,20H,2,8,10H2,1H3,(H3,16,17,18,19)/t13-/m1/s1
• InChIKey: XPKRNJOTGUHDCW-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol
• IUPAC Traditional name: (2R)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol
• Synonyms: (2R)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092928
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0595307
• LogD (pH = 7.4): 2.133391
• Log P: 2.3076205
• Molar Refractivity: 82.8483 cm^3
• Polarizability: 30.07905 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -2.64
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6