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

• ChemBase ID: 335770
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1nc2c(n1C)cccc2
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c(n1C)cccc2)C(C)C)C
• InChI: InChI=1S/C23H29N5O3/c1-14(2)10-24-22(30)16-12-28(15(3)4)13-17(21(16)29)23(31)25-11-20-26-18-8-6-7-9-19(18)27(20)5/h6-9,12-15H,10-11H2,1-5H3,(H,24,30)(H,25,31)
• InChIKey: AMRQHSMOFMSVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8956524
• LogD (pH = 7.4): 1.9886749
• Log P: 1.9900126
• Molar Refractivity: 119.1559 cm^3
• Polarizability: 46.43955 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -6.4
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 5