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

• ChemBase ID: 597518
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: s1c(nnc1CCNCc1nc2c(c(c1)O)c(ccc2C)C)N
• Canonical SMILES: Nc1nnc(s1)CCNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C16H19N5OS/c1-9-3-4-10(2)15-14(9)12(22)7-11(19-15)8-18-6-5-13-20-21-16(17)23-13/h3-4,7,18H,5-6,8H2,1-2H3,(H2,17,21)(H,19,22)
• InChIKey: NPLKXVBUHOUCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.391687
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.17545019
• LogD (pH = 7.4): 1.5408354
• Log P: 2.1590211
• Molar Refractivity: 92.9123 cm^3
• Polarizability: 35.675285 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.7
• LOG S: -2.9
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5