N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-N3-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 847402
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C24H27N3O3S/c1-17(21-12-8-14-31-21)26(3)24(30)20-16-27(15-19(22(20)28)23(29)25-2)13-7-11-18-9-5-4-6-10-18/h4-6,8-10,12,14-17H,7,11,13H2,1-3H3,(H,25,29)
• InChIKey: DGHNSFCTQATFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.400061
• LogD (pH = 7.4): 3.4000611
• Log P: 3.4000611
• Molar Refractivity: 123.2841 cm^3
• Polarizability: 46.698833 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -6.33
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 8