N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 470963
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: N1(c2c(CNC(=O)c3ncsc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cscn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4OS/c24-19(17-12-25-13-22-17)21-10-15-6-3-8-20-18(15)23-9-7-14-4-1-2-5-16(14)11-23/h1-6,8,12-13H,7,9-11H2,(H,21,24)
• InChIKey: RUNDOUXILMTKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4037113
• LogD (pH = 7.4): 3.044132
• Log P: 3.065869
• Molar Refractivity: 99.9895 cm^3
• Polarizability: 36.936314 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -5.11
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4