(2S)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-2-phenylethan-1-ol

• ChemBase ID: 646284
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(nc(nc(c1)CCN)C)N[C@@H](c1ccccc1)CO
• Canonical SMILES: NCCc1cc(nc(n1)C)N[C@@H](c1ccccc1)CO
• InChI: InChI=1S/C15H20N4O/c1-11-17-13(7-8-16)9-15(18-11)19-14(10-20)12-5-3-2-4-6-12/h2-6,9,14,20H,7-8,10,16H2,1H3,(H,17,18,19)/t14-/m1/s1
• InChIKey: GEBVRTDKHASONV-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-2-phenylethan-1-ol
• IUPAC Traditional name: (2S)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-2-phenylethanol
• Synonyms: (2S)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008243
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0517318
• LogD (pH = 7.4): -0.82625765
• Log P: 1.314332
• Molar Refractivity: 81.0797 cm^3
• Polarizability: 30.462442 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: 4
• H Donor: 3
• Log P: 0.8
• LOG S: -0.86
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6