1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-4-carboxamide

• ChemBase ID: 601051
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C15H20N6O2/c16-13(22)10-20-6-2-11(3-7-20)14(23)18-8-12-9-21-5-1-4-17-15(21)19-12/h1,4-5,9,11H,2-3,6-8,10H2,(H2,16,22)(H,18,23)
• InChIKey: SRVIXJWBDOPBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8460343
• LogD (pH = 7.4): -2.280451
• Log P: -2.0089517
• Molar Refractivity: 85.8177 cm^3
• Polarizability: 32.237778 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.79
• LOG S: -1.29
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 5