2-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase ID: 581707
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: s1c(nnc1N)C(NCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: Nc1nnc(s1)C(NCc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C16H19N5OS/c1-8-4-5-9(2)14-13(8)12(22)6-11(19-14)7-18-10(3)15-20-21-16(17)23-15/h4-6,10,18H,7H2,1-3H3,(H2,17,21)(H,19,22)
• InChIKey: LKNCIHLJMVUIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• Synonyms: 2-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355452
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.046049
• LogD (pH = 7.4): 2.4804401
• Log P: 2.4907725
• Molar Refractivity: 92.7068 cm^3
• Polarizability: 35.75738 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.95
• LOG S: -3.11
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4