1-(cyclohexylmethyl)-N5-ethyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 668436
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C27H32N4O3/c1-3-28-26(33)22-17-31(15-19-9-5-4-6-10-19)18-23(25(22)32)27(34)30(2)16-20-11-7-13-24-21(20)12-8-14-29-24/h7-8,11-14,17-19H,3-6,9-10,15-16H2,1-2H3,(H,28,33)
• InChIKey: BYMOLRJQPBBBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N5-ethyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N5-ethyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-(cyclohexylmethyl)-N'-ethyl-N-methyl-4-oxo-N-(5-quinolinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.223564
• LogD (pH = 7.4): 3.2414148
• Log P: 3.2416477
• Molar Refractivity: 132.4217 cm^3
• Polarizability: 51.774673 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -5.34
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6