N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 604947
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c2c(nc(c1)C)c(c(cc2)C)C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2cn3c(n2)scn3)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H19N5OS/c1-10-5-6-14-15(7-11(2)21-17(14)12(10)3)18(25)22-13(4)16-8-24-19(23-16)26-9-20-24/h5-9,13H,1-4H3,(H,22,25)
• InChIKey: AHVWAHGMJBTXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2,7,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5373065
• LogD (pH = 7.4): 3.5474596
• Log P: 3.5475905
• Molar Refractivity: 122.7637 cm^3
• Polarizability: 39.11215 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -5.48
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3