3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide

• ChemBase ID: 706596
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1c(scc1CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)N
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C18H20N4O2S/c1-22(16(23)8-6-13-11-25-18(19)21-13)10-12-5-7-15(24-2)17-14(12)4-3-9-20-17/h3-5,7,9,11H,6,8,10H2,1-2H3,(H2,19,21)
• InChIKey: AIVSWZLRYZLWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7469069
• LogD (pH = 7.4): 1.807627
• Log P: 1.8084615
• Molar Refractivity: 97.5376 cm^3
• Polarizability: 38.373405 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.69
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6