N5-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-N3,N3-diethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 529717
• Molecular Formular: C21H26ClN3O3S
• Molecular Mass: 435.96744
• Monoisotopic Mass: 435.13834039
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1sc(cc1)Cl)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(s1)Cl)C1CCCC1)CC
• InChI: InChI=1S/C21H26ClN3O3S/c1-3-24(4-2)21(28)17-13-25(14-7-5-6-8-14)12-16(19(17)26)20(27)23-11-15-9-10-18(22)29-15/h9-10,12-14H,3-8,11H2,1-2H3,(H,23,27)
• InChIKey: RAHBXLKCTOHAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-N3,N3-diethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-N3,N3-diethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-[(5-chloro-2-thienyl)methyl]-1-cyclopentyl-N,N-diethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3641412
• LogD (pH = 7.4): 3.3641412
• Log P: 3.3641417
• Molar Refractivity: 114.7718 cm^3
• Polarizability: 43.958458 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: 1.92
• LOG S: -6.5
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5