N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase ID: 772704
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: s1c(nnc1N)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2nnc(s2)N)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H17N5OS/c1-8-5-4-6-11-12(7-9(2)18-13(8)11)14(22)19-10(3)15-20-21-16(17)23-15/h4-7,10H,1-3H3,(H2,17,21)(H,19,22)
• InChIKey: YGAHWKKZJZTCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8426876
• LogD (pH = 7.4): 1.8467305
• Log P: 1.8467823
• Molar Refractivity: 91.5255 cm^3
• Polarizability: 34.631474 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.29
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3