(3R,5R)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 728450
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c12nc(cn1cccn2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H24N6O3/c25-16(21-11-15-12-24-3-1-2-20-18(24)22-15)13-8-14(10-19-9-13)17(26)23-4-6-27-7-5-23/h1-3,12-14,19H,4-11H2,(H,21,25)/t13-,14-/m1/s1
• InChIKey: OCNGJAKFBLRMNH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971948
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.1427875
• LogD (pH = 7.4): -3.6655192
• Log P: -2.1065717
• Molar Refractivity: 99.2382 cm^3
• Polarizability: 37.744698 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.53
• LOG S: -1.92
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 4