N-propyl-5-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase ID: 543979
• Molecular Formular: C17H17N9
• Molecular Mass: 347.37718
• Monoisotopic Mass: 347.16069159
• SMILES: c1(n(c2cc(n3nnnc3)ccc2)ccn1)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)c1nccn1c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H17N9/c1-2-6-19-17-20-10-13(11-21-17)16-18-7-8-25(16)14-4-3-5-15(9-14)26-12-22-23-24-26/h3-5,7-12H,2,6H2,1H3,(H,19,20,21)
• InChIKey: VIMVKWHAFLWIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-5-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-propyl-5-{1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]imidazol-2-yl}pyrimidin-2-amine
• Synonyms: N-propyl-5-{1-[3-(1H-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579854
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.634519
• LogD (pH = 7.4): 1.9008663
• Log P: 1.905989
• Molar Refractivity: 122.1196 cm^3
• Polarizability: 37.88707 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -3.75
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6