6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 659167
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: c1(nc2c(s1)cc(c1c3c(CNCC3)ccc1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H15N3S/c17-16-19-14-5-4-10(8-15(14)20-16)12-3-1-2-11-9-18-7-6-13(11)12/h1-5,8,18H,6-7,9H2,(H2,17,19)
• InChIKey: LYAGCBXNIYRAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.360443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0161338
• LogD (pH = 7.4): 1.1984634
• Log P: 3.2142584
• Molar Refractivity: 82.9962 cm^3
• Polarizability: 34.01783 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.84
• LOG S: -2.67
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1