(1S,2S)-2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-1-phenylpropane-1,3-diol

• ChemBase ID: 438076
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(cc(nc1N)C(C)C)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)Nc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C16H22N4O2/c1-10(2)12-8-14(20-16(17)19-12)18-13(9-21)15(22)11-6-4-3-5-7-11/h3-8,10,13,15,21-22H,9H2,1-2H3,(H3,17,18,19,20)/t13-,15-/m0/s1
• InChIKey: ZOCJWQXMXSDKTD-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-1-phenylpropane-1,3-diol
• IUPAC Traditional name: (1S,2S)-2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]-1-phenylpropane-1,3-diol
• Synonyms: (1S,2S)-2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]-1-phenylpropane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765913
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.039420243
• LogD (pH = 7.4): 1.3108577
• Log P: 1.8055267
• Molar Refractivity: 88.2065 cm^3
• Polarizability: 32.616745 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.77
• LOG S: -2.85
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6