N3-(1-benzylpyrrolidin-3-yl)-N5-tert-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 697355
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C25H34N4O3/c1-17(2)29-15-20(22(30)21(16-29)24(32)27-25(3,4)5)23(31)26-19-11-12-28(14-19)13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,26,31)(H,27,32)
• InChIKey: DRVXLFARQFTRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzylpyrrolidin-3-yl)-N5-tert-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzylpyrrolidin-3-yl)-N5-tert-butyl-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-N'-(tert-butyl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.118609615
• LogD (pH = 7.4): 1.7849911
• Log P: 2.1834147
• Molar Refractivity: 126.6688 cm^3
• Polarizability: 48.52775 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -5.45
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6