N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 833694
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1n[nH]c(c1CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C)C
• InChI: InChI=1S/C28H31N5O2/c1-19-16-26(34)27(28(35)32(4)18-24-20(2)30-31-21(24)3)25(14-13-22-10-6-5-7-11-22)33(19)17-23-12-8-9-15-29-23/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,30,31)
• InChIKey: ACBWWGGENZPPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3171663
• LogD (pH = 7.4): 3.3370948
• Log P: 3.337354
• Molar Refractivity: 141.4339 cm^3
• Polarizability: 52.17365 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -5.84
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 8