N3-(1-benzothiophen-2-ylmethyl)-N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 398740
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C26H29N3O3S/c1-28(14-20-13-17-7-5-6-10-23(17)33-20)26(32)22-16-29(19-11-12-19)15-21(24(22)30)25(31)27-18-8-3-2-4-9-18/h5-7,10,13,15-16,18-19H,2-4,8-9,11-12,14H2,1H3,(H,27,31)
• InChIKey: MFRXEUJRDHXYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.205709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8862007
• LogD (pH = 7.4): 3.8862011
• Log P: 3.8862011
• Molar Refractivity: 129.3564 cm^3
• Polarizability: 50.594498 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -7.1
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6