2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 317647
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)cc2c(nsn2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)nsn3)CC(CC2)N
• InChI: InChI=1S/C16H14N6S/c17-7-11-15(8-1-3-13-14(5-8)22-23-21-13)10-6-9(18)2-4-12(10)20-16(11)19/h1,3,5,9H,2,4,6,18H2,(H2,19,20)
• InChIKey: MDBMYIPQBINEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0179837
• LogD (pH = 7.4): -0.45350218
• Log P: 2.0006254
• Molar Refractivity: 90.6406 cm^3
• Polarizability: 35.83085 Å^3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -2.92
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 1