5-(dimethyl-1,3-thiazol-5-yl)isoquinoline

• ChemBase ID: 350360
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(c(nc(s1)C)C)c1c2c(cncc2)ccc1
• Canonical SMILES: Cc1nc(c(s1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C14H12N2S/c1-9-14(17-10(2)16-9)13-5-3-4-11-8-15-7-6-12(11)13/h3-8H,1-2H3
• InChIKey: TVKKRFQANVMGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethyl-1,3-thiazol-5-yl)isoquinoline
• IUPAC Traditional name: 5-(dimethyl-1,3-thiazol-5-yl)isoquinoline
• Synonyms: 5-(2,4-dimethyl-1,3-thiazol-5-yl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.225671
• LogD (pH = 7.4): 2.3011396
• Log P: 2.3022094
• Molar Refractivity: 69.5122 cm^3
• Polarizability: 29.271124 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -3.48
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1