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

• ChemBase ID: 545359
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1sccc1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccs2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)9-22-10-15(18(24)20-8-14-6-5-7-26-14)17(23)16(11-22)19(25)21-13(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: VNPXIOGQFWAXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• 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
• Acid pKa: 14.049821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.319793
• LogD (pH = 7.4): 2.3197932
• Log P: 2.3197932

供应商提供(Chembridge)

• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -5.71