(3R,4S)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 860140
• Molecular Formular: C14H17ClN4O2
• Molecular Mass: 308.76338
• Monoisotopic Mass: 308.10400348
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H17ClN4O2/c1-9-6-18(4-3-14(9,2)21)12(20)11-8-19-7-10(15)5-16-13(19)17-11/h5,7-9,21H,3-4,6H2,1-2H3/t9-,14+/m1/s1
• InChIKey: LEAWMFQUEFQAFL-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7163515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17313598
• LogD (pH = 7.4): 0.17314205
• Log P: 0.17314215
• Molar Refractivity: 80.8731 cm^3
• Polarizability: 30.011187 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -1.95
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 1