N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 563072
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCCn1cncc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccccn1)Cc1ccccc1C)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C27H29N5O2/c1-20-8-3-4-9-22(20)17-24-26(27(34)30-12-7-14-31-15-13-28-19-31)25(33)16-21(2)32(24)18-23-10-5-6-11-29-23/h3-6,8-11,13,15-16,19H,7,12,14,17-18H2,1-2H3,(H,30,34)
• InChIKey: HYZOJNXYBUGNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2396235
• LogD (pH = 7.4): 2.7209399
• Log P: 2.7898285
• Molar Refractivity: 135.7421 cm^3
• Polarizability: 50.49823 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -6.77
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 9