6-(dimethylamino)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase ID: 772413
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(c1cnc(N(C)C)cc1)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1ccc(nc1)N(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-15(13-24-11-10-16-6-4-5-7-18(16)14-24)22-20(25)17-8-9-19(21-12-17)23(2)3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: DKYBFOFLUXSQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-6-(dimethylamino)pyridine-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-6-(dimethylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.712366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36717808
• LogD (pH = 7.4): 2.16574
• Log P: 2.7319722
• Molar Refractivity: 102.9784 cm^3
• Polarizability: 38.448524 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5