2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 687878
• Molecular Formular: C20H22N6OS
• Molecular Mass: 394.49328
• Monoisotopic Mass: 394.15758035
• SMILES: n1(c(nnc1)SCC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)C
• Canonical SMILES: O=C(CSc1nncn1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6OS/c1-25-14-23-24-20(25)28-13-18(27)22-11-16-7-4-9-21-19(16)26-10-8-15-5-2-3-6-17(15)12-26/h2-7,9,14H,8,10-13H2,1H3,(H,22,27)
• InChIKey: RMYBXUQTEKTSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3251817
• LogD (pH = 7.4): 1.9657718
• Log P: 1.9875139
• Molar Refractivity: 114.429 cm^3
• Polarizability: 41.97604 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -5.41
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6