2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase ID: 493912
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H22N4O2S/c1-10(18-11(2)26-12(3)21-18)23(4)9-14-8-17(24)15-7-13(19(20)25)5-6-16(15)22-14/h5-8,10H,9H2,1-4H3,(H2,20,25)(H,22,24)
• InChIKey: MZEOJWHBIKPMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC Traditional name: 2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• Synonyms: 2-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.593647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0813198
• LogD (pH = 7.4): 2.4904804
• Log P: 2.5032716
• Molar Refractivity: 102.3488 cm^3
• Polarizability: 40.151928 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -3.9
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5