N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 498669
• Molecular Formular: C27H28N4O2S
• Molecular Mass: 472.60182
• Monoisotopic Mass: 472.19329716
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CC(N(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C)c1nccs1
• InChI: InChI=1S/C27H28N4O2S/c1-19-17-24(32)25(27(33)30(3)20(2)26-29-15-16-34-26)23(13-12-21-9-5-4-6-10-21)31(19)18-22-11-7-8-14-28-22/h4-11,14-17,20H,12-13,18H2,1-3H3
• InChIKey: ZKIDRBLGHFFPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9854252
• LogD (pH = 7.4): 4.0027366
• Log P: 4.0029616
• Molar Refractivity: 137.0346 cm^3
• Polarizability: 51.45871 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -4.97
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8