N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 610200
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1[nH]nc(c1)CCC)CC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C16H20N6O/c1-3-6-11-9-13(21-20-11)15(23)18-12(4-2)14-10-22-8-5-7-17-16(22)19-14/h5,7-10,12H,3-4,6H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: HBVLYSSTHWYSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.788523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2783477
• LogD (pH = 7.4): 1.2777601
• Log P: 1.2795027
• Molar Refractivity: 89.2573 cm^3
• Polarizability: 32.6345 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.43
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6