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

• ChemBase ID: 585411
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccs1)C(C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)8-20-18(24)15-10-22(13(3)4)11-16(17(15)23)19(25)21-9-14-6-5-7-26-14/h5-7,10-13H,8-9H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: TWJUVZIKDHEWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.319793
• LogD (pH = 7.4): 2.3197932
• Log P: 2.3197932
• Molar Refractivity: 102.9116 cm^3
• Polarizability: 39.045918 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -5.95
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5