N3-[2-(3,4-dimethoxyphenyl)ethyl]-N3-methyl-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 855249
• Molecular Formular: C25H35N3O5
• Molecular Mass: 457.5625
• Monoisotopic Mass: 457.25767124
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2cn(cc(c2=O)C(=O)NCC(C)C)C(C)C)C)ccc1OC
• InChI: InChI=1S/C25H35N3O5/c1-16(2)13-26-24(30)19-14-28(17(3)4)15-20(23(19)29)25(31)27(5)11-10-18-8-9-21(32-6)22(12-18)33-7/h8-9,12,14-17H,10-11,13H2,1-7H3,(H,26,30)
• InChIKey: CEAAQTXYVLASAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(3,4-dimethoxyphenyl)ethyl]-N3-methyl-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropyl-N3-methyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6039062
• LogD (pH = 7.4): 2.6039066
• Log P: 2.6039066
• Molar Refractivity: 128.5998 cm^3
• Polarizability: 49.098896 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -5.5
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6