4-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 557185
• Molecular Formular: C18H17N3S
• Molecular Mass: 307.41268
• Monoisotopic Mass: 307.11431856
• SMILES: n1c(scc1c1ccc(c2c3c(CNCC3)ccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H17N3S/c19-18-21-17(11-22-18)13-6-4-12(5-7-13)15-3-1-2-14-10-20-9-8-16(14)15/h1-7,11,20H,8-10H2,(H2,19,21)
• InChIKey: VMKXHOJUOSZPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.703127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58801484
• LogD (pH = 7.4): 1.7498058
• Log P: 3.765901
• Molar Refractivity: 91.8981 cm^3
• Polarizability: 37.468845 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -2.98
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2