6-(isoquinolin-5-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 824209
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c3c(cncc3)ccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc2c1ccnc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C24H25N5O/c1-17(2)23-26-12-14-29(23)13-4-10-27-24(30)19-7-8-22(28-16-19)21-6-3-5-18-15-25-11-9-20(18)21/h3,5-9,11-12,14-17H,4,10,13H2,1-2H3,(H,27,30)
• InChIKey: VLIGJJJGLGLRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(isoquinolin-5-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(isoquinolin-5-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-isoquinolin-5-ylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.938183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9295106
• LogD (pH = 7.4): 2.809141
• Log P: 2.9682434
• Molar Refractivity: 117.3817 cm^3
• Polarizability: 47.26521 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.32
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7