(3S,4R)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 439577
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H20N4O2S/c1-11-5-9-25-16(11)13-4-8-21(10-14(13)23)17(24)15-12(2)20-18-19-6-3-7-22(15)18/h3,5-7,9,13-14,23H,4,8,10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZLQXSDQJFPHECB-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8571252
• LogD (pH = 7.4): 0.8571997
• Log P: 0.8572007
• Molar Refractivity: 98.1868 cm^3
• Polarizability: 36.159374 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.82
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2