7-(pyridine-2-amido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 698631
• Molecular Formular: C20H18N4O2S
• Molecular Mass: 378.44752
• Monoisotopic Mass: 378.11504684
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)Nc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)Nc1cccs1
• InChI: InChI=1S/C20H18N4O2S/c25-19(17-4-1-2-9-21-17)22-16-7-6-14-8-10-24(13-15(14)12-16)20(26)23-18-5-3-11-27-18/h1-7,9,11-12H,8,10,13H2,(H,22,25)(H,23,26)
• InChIKey: CWOGRDRISBAEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pyridine-2-amido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 7-(pyridine-2-amido)-N-(thiophen-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-[(2-pyridinylcarbonyl)amino]-N-2-thienyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2956183
• LogD (pH = 7.4): 3.2954144
• Log P: 3.295625
• Molar Refractivity: 106.5836 cm^3
• Polarizability: 39.27617 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -5.62
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3