2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 493801
• Molecular Formular: C18H14F3N3O2
• Molecular Mass: 361.3178696
• Monoisotopic Mass: 361.10381136
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(nc1O)C(F)(F)F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H14F3N3O2/c1-24(10-12-4-2-3-11-9-22-8-7-13(11)12)17(26)14-5-6-15(18(19,20)21)23-16(14)25/h2-9H,10H2,1H3,(H,23,25)
• InChIKey: RFMIKKGCNZLWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-(5-isoquinolinylmethyl)-N-methyl-6-(trifluoromethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.750381
• Log P: 3.7544343
• Molar Refractivity: 89.5749 cm^3
• Polarizability: 33.788624 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.643663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.644845

供应商提供(Chembridge)

• Log P: 2.42
• LOG S: -3.9
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1