N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N3,N5-dimethyl-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 662611
• Molecular Formular: C27H33N3O3S
• Molecular Mass: 479.63422
• Monoisotopic Mass: 479.22426293
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC(C)C)C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N(Cc1cc2c(s1)cccc2)C)C1CCCC1)C)C
• InChI: InChI=1S/C27H33N3O3S/c1-18(2)14-28(3)26(32)22-16-30(20-10-6-7-11-20)17-23(25(22)31)27(33)29(4)15-21-13-19-9-5-8-12-24(19)34-21/h5,8-9,12-13,16-18,20H,6-7,10-11,14-15H2,1-4H3
• InChIKey: CMOGEZAFNJEDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N3,N5-dimethyl-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N3,N5-dimethyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-1-cyclopentyl-N'-isobutyl-N,N'-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4440465
• LogD (pH = 7.4): 4.444047
• Log P: 4.444047
• Molar Refractivity: 136.1851 cm^3
• Polarizability: 53.16483 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -6.53
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 6