4-[(1S,2R)-2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-hydroxypropyl]phenol

• ChemBase ID: 638320
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(c(c2cnc(nc2)NCC)ncc1)[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1[C@@H]([C@H](c1ccc(cc1)O)O)C
• InChI: InChI=1S/C18H21N5O2/c1-3-19-18-21-10-14(11-22-18)17-20-8-9-23(17)12(2)16(25)13-4-6-15(24)7-5-13/h4-12,16,24-25H,3H2,1-2H3,(H,19,21,22)/t12-,16-/m1/s1
• InChIKey: UVELLFUEMFUFIB-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R)-2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(1S,2R)-2-{2-[2-(ethylamino)pyrimidin-5-yl]imidazol-1-yl}-1-hydroxypropyl]phenol
• Synonyms: 4-((1S*,2R*)-2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-hydroxypropyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471198
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4909539
• LogD (pH = 7.4): 1.8819292
• Log P: 1.8952317
• Molar Refractivity: 107.5386 cm^3
• Polarizability: 36.701683 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.98
• LOG S: -1.93
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6