N-{2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl}pyridine-3-carboxamide

• ChemBase ID: 566339
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: n1c(c(ncc1C)C)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cnc(c(n1)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C14H17N5O/c1-10-8-18-11(2)13(19-10)16-6-7-17-14(20)12-4-3-5-15-9-12/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: COKOFIXXONCNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl}pyridine-3-carboxamide
• Synonyms: N-{2-[(3,6-dimethyl-2-pyrazinyl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4796503
• LogD (pH = 7.4): -0.47383302
• Log P: -0.47375825
• Molar Refractivity: 77.3417 cm^3
• Polarizability: 28.431957 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -2.59
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5