N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 658887
• Molecular Formular: C27H27N3O2S
• Molecular Mass: 457.58718
• Monoisotopic Mass: 457.18239812
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)Cc1cccs1
• InChI: InChI=1S/C27H27N3O2S/c1-20-17-25(31)26(27(32)29(2)19-23-12-8-16-33-23)24(14-13-21-9-4-3-5-10-21)30(20)18-22-11-6-7-15-28-22/h3-12,15-17H,13-14,18-19H2,1-2H3
• InChIKey: ACKQNZUUYCOQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-N-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5977507
• LogD (pH = 7.4): 4.6148963
• Log P: 4.61512
• Molar Refractivity: 134.8952 cm^3
• Polarizability: 50.493088 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -5.78
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8