5-(azetidine-1-carbonyl)-N-phenylpyrimidin-2-amine

• ChemBase ID: 833226
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N1CCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCC1
• InChI: InChI=1S/C14H14N4O/c19-13(18-7-4-8-18)11-9-15-14(16-10-11)17-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8H2,(H,15,16,17)
• InChIKey: CXDJVIFCHKEDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidine-1-carbonyl)-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-(azetidine-1-carbonyl)-N-phenylpyrimidin-2-amine
• Synonyms: 5-(azetidin-1-ylcarbonyl)-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8124075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3548692
• LogD (pH = 7.4): 1.3548728
• Log P: 1.3548745
• Molar Refractivity: 72.9227 cm^3
• Polarizability: 26.905201 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.01
• LOG S: -2.37
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3