N3-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 681060
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)C(=O)NC(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-14(2)11-29-12-17(22(30)18(13-29)24(32)26-15(3)4)23(31)25-9-8-21-27-19-7-6-16(33-5)10-20(19)28-21/h6-7,10,12-15H,8-9,11H2,1-5H3,(H,25,31)(H,26,32)(H,27,28)
• InChIKey: FNVKNKOHPUNTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-isopropyl-N5-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-isobutyl-N-isopropyl-N'-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744353
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.484562
• LogD (pH = 7.4): 1.8382663
• Log P: 1.8456781
• Molar Refractivity: 125.4218 cm^3
• Polarizability: 49.04171 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.21
• LOG S: -6.62
• Polar Surface Area: 118.11 Å^2
• Rotatable Bonds: 6