N-[2-(diethylamino)ethyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-2-carboxamide

• ChemBase ID: 685008
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(c2cc(C(=O)NCCN(CC)CC)ncc2)Cc2c(CC1)cccc2
• Canonical SMILES: CCN(CCNC(=O)c1nccc(c1)N1CCc2c(C1)cccc2)CC
• InChI: InChI=1S/C21H28N4O/c1-3-24(4-2)14-12-23-21(26)20-15-19(9-11-22-20)25-13-10-17-7-5-6-8-18(17)16-25/h5-9,11,15H,3-4,10,12-14,16H2,1-2H3,(H,23,26)
• InChIKey: SKWJBFYQDOYYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
• Synonyms: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2(1H)-isoquinolinyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.564815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46071318
• LogD (pH = 7.4): 1.1715388
• Log P: 2.820406
• Molar Refractivity: 107.3713 cm^3
• Polarizability: 40.293217 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.72
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7