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

• ChemBase ID: 580398
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1cc2nn[nH]c2cc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H15N7O/c1-2-11(14-9-23-7-3-6-17-16(23)19-14)18-15(24)10-4-5-12-13(8-10)21-22-20-12/h3-9,11H,2H2,1H3,(H,18,24)(H,20,21,22)
• InChIKey: CSUXYOKLVZATRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1050502
• LogD (pH = 7.4): 1.0463554
• Log P: 1.1068792
• Molar Refractivity: 89.8731 cm^3
• Polarizability: 33.80287 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: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -4.0
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 4