N5-(cyclohexylmethyl)-N3-methyl-4-oxo-N3-(2-phenylethyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 531166
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C26H35N3O3/c1-19(2)29-17-22(25(31)27-16-21-12-8-5-9-13-21)24(30)23(18-29)26(32)28(3)15-14-20-10-6-4-7-11-20/h4,6-7,10-11,17-19,21H,5,8-9,12-16H2,1-3H3,(H,27,31)
• InChIKey: XVPMYINGSQCBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(cyclohexylmethyl)-N3-methyl-4-oxo-N3-(2-phenylethyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-(cyclohexylmethyl)-1-isopropyl-N3-methyl-4-oxo-N3-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-(cyclohexylmethyl)-1-isopropyl-N-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.409843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7892287
• LogD (pH = 7.4): 3.7892294
• Log P: 3.7892294
• Molar Refractivity: 127.6742 cm^3
• Polarizability: 48.844048 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -6.9
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7