N5-tert-butyl-N3-(cyclopropylmethyl)-4-oxo-1-(propan-2-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 584808
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)CC1CC1
• InChI: InChI=1S/C21H33N3O3/c1-7-10-23(11-15-8-9-15)20(27)17-13-24(14(2)3)12-16(18(17)25)19(26)22-21(4,5)6/h12-15H,7-11H2,1-6H3,(H,22,26)
• InChIKey: GBGUKJMSUYDXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-tert-butyl-N3-(cyclopropylmethyl)-4-oxo-1-(propan-2-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-tert-butyl-N3-(cyclopropylmethyl)-1-isopropyl-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• Synonyms: N'-(tert-butyl)-N-(cyclopropylmethyl)-1-isopropyl-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3756773
• LogD (pH = 7.4): 2.375679
• Log P: 2.375679
• Molar Refractivity: 107.5818 cm^3
• Polarizability: 41.097874 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: 1.13
• LOG S: -5.0
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5