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

• ChemBase ID: 657978
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(N[C@H](c2ccccc2)CO)c(cnc1N)CC
• Canonical SMILES: OC[C@@H](c1ccccc1)Nc1nc(N)ncc1CC
• InChI: InChI=1S/C14H18N4O/c1-2-10-8-16-14(15)18-13(10)17-12(9-19)11-6-4-3-5-7-11/h3-8,12,19H,2,9H2,1H3,(H3,15,16,17,18)/t12-/m0/s1
• InChIKey: BBLKLWUOXSMJMF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009391
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7845507
• LogD (pH = 7.4): 1.8554565
• Log P: 2.0189595
• Molar Refractivity: 78.0933 cm^3
• Polarizability: 28.311445 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.38
• LOG S: -1.86
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5