N-{2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}pyridine-3-carboxamide

• ChemBase ID: 674393
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(cc(nc1CC)C)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1nc(NCCNC(=O)c2cccnc2)cc(n1)C
• InChI: InChI=1S/C15H19N5O/c1-3-13-19-11(2)9-14(20-13)17-7-8-18-15(21)12-5-4-6-16-10-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,18,21)(H,17,19,20)
• InChIKey: RSHZQIHKJXDYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}pyridine-3-carboxamide
• Synonyms: N-{2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25676507
• LogD (pH = 7.4): 1.0312793
• Log P: 1.1616282
• Molar Refractivity: 82.9796 cm^3
• Polarizability: 30.26578 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.14
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6