N-{2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase ID: 351160
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: N1(C(=O)/C=C/c2sccc2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)/C=C/c1cccs1
• InChI: InChI=1S/C22H19N3O2S/c26-21(9-8-19-4-3-13-28-19)25-12-10-16-6-7-18(14-17(16)15-25)24-22(27)20-5-1-2-11-23-20/h1-9,11,13-14H,10,12,15H2,(H,24,27)/b9-8+
• InChIKey: LSEISBQTWSQZNR-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• Synonyms: N-{2-[(2E)-3-(2-thienyl)-2-propenoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7137969
• LogD (pH = 7.4): 3.7137992
• Log P: 3.7138014
• Molar Refractivity: 112.4922 cm^3
• Polarizability: 41.64495 Å^3
• Polar Surface Area: 62.3 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: 3.5
• LOG S: -6.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4