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

• ChemBase ID: 639740
• Molecular Formular: C16H16N8S
• Molecular Mass: 352.41684
• Monoisotopic Mass: 352.12186355
• SMILES: c1(c2n(Cc3cc(c4nnn[nH]4)ccc3)ccn2)sc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)c1nccn1Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C16H16N8S/c1-23(2)16-18-9-13(25-16)15-17-6-7-24(15)10-11-4-3-5-12(8-11)14-19-21-22-20-14/h3-9H,10H2,1-2H3,(H,19,20,21,22)
• InChIKey: ZYUKYGVHOOVLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.254389
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2688882
• LogD (pH = 7.4): 0.9543007
• Log P: 1.4006376
• Molar Refractivity: 119.8803 cm^3
• Polarizability: 36.71344 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.63
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5