N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 720851
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C22H30N4O3S/c1-4-23-21(28)18-14-25(12-16(2)3)15-19(20(18)27)22(29)26-9-7-24(8-10-26)13-17-6-5-11-30-17/h5-6,11,14-16H,4,7-10,12-13H2,1-3H3,(H,23,28)
• InChIKey: UHHHFSWVSGNGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: N-ethyl-1-isobutyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3430605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1245704
• LogD (pH = 7.4): 1.9419731
• Log P: 1.9740139
• Molar Refractivity: 119.4396 cm^3
• Polarizability: 45.362232 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -3.73
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5