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

• ChemBase ID: 818921
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N(C(c2cccs2)C)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H29N3O3S/c1-13(2)10-24-11-16(20(26)22-14(3)4)19(25)17(12-24)21(27)23(6)15(5)18-8-7-9-28-18/h7-9,11-15H,10H2,1-6H3,(H,22,26)
• InChIKey: FWSHVJAJKWXQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.960044
• LogD (pH = 7.4): 2.9600444
• Log P: 2.9600444
• Molar Refractivity: 112.2271 cm^3
• Polarizability: 42.717785 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -5.19
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5