N2-(5-ethylpyrimidin-2-yl)-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase ID: 581841
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(ncc(cn1)CC)NCCNc1nccc(c1)C
• Canonical SMILES: CCc1cnc(nc1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C14H19N5/c1-3-12-9-18-14(19-10-12)17-7-6-16-13-8-11(2)4-5-15-13/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)(H,17,18,19)
• InChIKey: AWIBWBRHDBAHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(5-ethylpyrimidin-2-yl)-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-(5-ethylpyrimidin-2-yl)-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• Synonyms: (5-ethylpyrimidin-2-yl){2-[(4-methylpyridin-2-yl)amino]ethyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.872825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.96510774
• LogD (pH = 7.4): 2.0299618
• Log P: 2.323995
• Molar Refractivity: 79.9849 cm^3
• Polarizability: 28.564798 Å^3
• Polar Surface Area: 62.73 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: 2.52
• LOG S: -3.23
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6