N-[3-(1H-imidazol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 831165
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1cn(cc1)CCCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C13H17N5O/c1-14-12-9-11(3-5-16-12)13(19)17-4-2-7-18-8-6-15-10-18/h3,5-6,8-10H,2,4,7H2,1H3,(H,14,16)(H,17,19)
• InChIKey: OSMUAIYWMRRHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7662989
• LogD (pH = 7.4): -0.20603839
• Log P: -0.13598794
• Molar Refractivity: 75.1894 cm^3
• Polarizability: 27.191105 Å^3
• Polar Surface Area: 71.84 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: 0.39
• LOG S: -1.43
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6