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

• ChemBase ID: 763339
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C23H27N3O3S/c1-4-5-10-24-22(28)18-13-26(15(2)3)14-19(21(18)27)23(29)25-12-17-11-16-8-6-7-9-20(16)30-17/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: VGBHWWKOWCIAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzothiophen-2-ylmethyl)-N5-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzothiophen-2-ylmethyl)-N5-butyl-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-N'-butyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4949718
• LogD (pH = 7.4): 3.494972
• Log P: 3.494972
• Molar Refractivity: 119.2753 cm^3
• Polarizability: 46.52662 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -7.63
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5