N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 374176
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1cnc(nc1)Nc1ccccc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-2-16(17-13-27-10-6-9-21-20(27)26-17)25-18(28)14-11-22-19(23-12-14)24-15-7-4-3-5-8-15/h3-13,16H,2H2,1H3,(H,25,28)(H,22,23,24)
• InChIKey: CZMASYDHEMANED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9730307
• LogD (pH = 7.4): 1.9740297
• Log P: 1.9740443
• Molar Refractivity: 106.9695 cm^3
• Polarizability: 39.308426 Å^3
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.39
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 6