2-(cyclopentylmethyl)-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 543800
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCc1nonc1C
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)NCc1nonc1C
• InChI: InChI=1S/C23H27N5O3/c1-15-10-21(29)22(23(30)25-13-19-16(2)26-31-27-19)20(11-17-6-3-4-7-17)28(15)14-18-8-5-9-24-12-18/h5,8-10,12,17H,3-4,6-7,11,13-14H2,1-2H3,(H,25,30)
• InChIKey: LYEVHZFLLPZMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947007
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.769498
• LogD (pH = 7.4): 1.7773025
• Log P: 1.7774043
• Molar Refractivity: 119.9241 cm^3
• Polarizability: 44.02159 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -3.76
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 7