1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}ethan-1-one

• ChemBase ID: 490031
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: N1(C(=O)CN(Cc2c(nns2)C)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CN(Cc1snnc1C)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C17H22N4OS/c1-12-6-7-15-14(9-12)5-4-8-21(15)17(22)11-20(3)10-16-13(2)18-19-23-16/h6-7,9H,4-5,8,10-11H2,1-3H3
• InChIKey: NCYKHUWSEAXABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}ethan-1-one
• IUPAC Traditional name: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}ethanone
• Synonyms: N-methyl-2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.54731
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1606104
• LogD (pH = 7.4): 2.5338109
• Log P: 2.5414197
• Molar Refractivity: 93.7039 cm^3
• Polarizability: 35.2593 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.77
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4