(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylethan-1-ol

• ChemBase ID: 634264
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1(nc(cc(n1)C)C)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H17N3O/c1-10-8-11(2)16-14(15-10)17-13(9-18)12-6-4-3-5-7-12/h3-8,13,18H,9H2,1-2H3,(H,15,16,17)/t13-/m1/s1
• InChIKey: NZWWQAOORBIRRJ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylethan-1-ol
• IUPAC Traditional name: (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylethanol
• Synonyms: (2S*)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4171379
• LogD (pH = 7.4): 1.5560756
• Log P: 1.5581781
• Molar Refractivity: 72.6202 cm^3
• Polarizability: 27.097372 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -2.68
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4