2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 701509
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCN(Cc2c3nsnc3ccc2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN(CC1)Cc1cccc2c1nsn2)C
• InChI: InChI=1S/C19H20N6S/c1-13-10-14(2)21-19(16(13)11-20)25-8-6-24(7-9-25)12-15-4-3-5-17-18(15)23-26-22-17/h3-5,10H,6-9,12H2,1-2H3
• InChIKey: MKOFCASRXHPLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.45251
• LogD (pH = 7.4): 3.5967252
• Log P: 3.6741843
• Molar Refractivity: 105.1426 cm^3
• Polarizability: 39.99178 Å^3
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.65
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 3