3-(1H-imidazol-2-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 728710
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H18N6O/c1-11-13(22-9-3-5-19-16(22)20-11)15(23)21-8-2-4-12(10-21)14-17-6-7-18-14/h3,5-7,9,12H,2,4,8,10H2,1H3,(H,17,18)
• InChIKey: TZAJWRPJUYMJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1692319
• LogD (pH = 7.4): -0.4558642
• Log P: -0.41313705
• Molar Refractivity: 87.1681 cm^3
• Polarizability: 31.927767 Å^3
• Polar Surface Area: 79.18 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: -0.27
• LOG S: -2.54
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2