2-amino-4-(2,1,3-benzothiadiazol-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 842521
• Molecular Formular: C16H10N6S
• Molecular Mass: 318.3558
• Monoisotopic Mass: 318.06876535
• SMILES: c1(c(c2cc3c(nsn3)cc2)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)nsn2)c1c[nH]cc1
• InChI: InChI=1S/C16H10N6S/c17-7-12-11(9-1-2-13-15(5-9)22-23-21-13)6-14(20-16(12)18)10-3-4-19-8-10/h1-6,8,19H,(H2,18,20)
• InChIKey: JHSIJUYPETWRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,1,3-benzothiadiazol-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,1,3-benzothiadiazol-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,1,3-benzothiadiazol-5-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.169779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.280398
• LogD (pH = 7.4): 3.2810075
• Log P: 3.2810154
• Molar Refractivity: 89.7782 cm^3
• Polarizability: 36.521248 Å^3
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -4.28
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 2