1,6-dimethyl-N-[4-(methylamino)butyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 521459
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCCCCNC
• Canonical SMILES: CNCCCCNC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C13H21N3O2/c1-10-6-7-11(13(18)16(10)3)12(17)15-9-5-4-8-14-2/h6-7,14H,4-5,8-9H2,1-3H3,(H,15,17)
• InChIKey: UEQFWLACPXNGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-[4-(methylamino)butyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1,6-dimethyl-N-[4-(methylamino)butyl]-2-oxopyridine-3-carboxamide
• Synonyms: 1,6-dimethyl-N-[4-(methylamino)butyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5690215
• LogD (pH = 7.4): -3.0380404
• Log P: -0.3404938
• Molar Refractivity: 73.7887 cm^3
• Polarizability: 27.408756 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.64
• LOG S: -1.8
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 6