N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 413063
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c([nH]1)cccc2)C(C)C)C
• InChI: InChI=1S/C22H27N5O3/c1-13(2)9-23-21(29)15-11-27(14(3)4)12-16(20(15)28)22(30)24-10-19-25-17-7-5-6-8-18(17)26-19/h5-8,11-14H,9-10H2,1-4H3,(H,23,29)(H,24,30)(H,25,26)
• InChIKey: MSXJOPBEAMBEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467335
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6405047
• LogD (pH = 7.4): 1.7644466
• Log P: 1.7663366
• Molar Refractivity: 114.2592 cm^3
• Polarizability: 44.678944 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -5.88
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 5