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

• ChemBase ID: 828222
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cc3c(OCO3)cc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc2c(c1)OCO2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H24N4O3/c1-15(2)21-23-9-11-26(21)10-3-8-24-22(27)17-4-6-18(25-13-17)16-5-7-19-20(12-16)29-14-28-19/h4-7,9,11-13,15H,3,8,10,14H2,1-2H3,(H,24,27)
• InChIKey: MNVAOSGLBTZSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9708605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8468202
• LogD (pH = 7.4): 2.661484
• Log P: 2.8196723
• Molar Refractivity: 108.8553 cm^3
• Polarizability: 43.05162 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.38
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7