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

• ChemBase ID: 457446
• Molecular Formular: C14H19N5S
• Molecular Mass: 289.39916
• Monoisotopic Mass: 289.13611663
• SMILES: c1(nn[nH]n1)c1ccc(CN(C2CCSCC2)C)cc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C14H19N5S/c1-19(13-6-8-20-9-7-13)10-11-2-4-12(5-3-11)14-15-17-18-16-14/h2-5,13H,6-10H2,1H3,(H,15,16,17,18)
• InChIKey: LBPGSEKQMAABFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.40512 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.4241276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6107643
• LogD (pH = 7.4): 0.7492801
• Log P: 0.9619948
• Molar Refractivity: 96.416 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.44